From 8a6ab9bcb091c74e291b3c7e7e3e4e98b80430b1 Mon Sep 17 00:00:00 2001 From: lcyyork Date: Thu, 14 Dec 2023 10:32:49 +0800 Subject: [PATCH 1/2] fix casscf-1 c1 --- forte/casscf/casscf_orb_grad.cc | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/forte/casscf/casscf_orb_grad.cc b/forte/casscf/casscf_orb_grad.cc index 5b5a12a78..d9c8ee00f 100644 --- a/forte/casscf/casscf_orb_grad.cc +++ b/forte/casscf/casscf_orb_grad.cc @@ -870,6 +870,13 @@ void CASSCF_ORB_GRAD::compute_orbital_grad() { A_["ru"] = Fc_["rt"] * D1_["tu"]; A_["ru"] += V_["rtvw"] * D2_["tuvw"]; + for (const auto& block : A_.block_labels()) { + A_.block(block).iterate([&](const std::vector&, double& value) { + if (std::fabs(value) < 1.0e-12) + value = 0.0; + }); + } + // build orbital gradients g_["pq"] = 2.0 * A_["pq"]; g_["pq"] -= 2.0 * A_["qp"]; From 0797695fdb0ac491ac0a6b43261cfb29715c44ac Mon Sep 17 00:00:00 2001 From: lcyyork Date: Thu, 14 Dec 2023 10:55:56 +0800 Subject: [PATCH 2/2] update casscf-1 --- forte/casscf/mcscf_2step.cc | 11 +- tests/methods/casscf-1/input.dat | 26 +- tests/methods/casscf-1/output.ref | 992 ++++++++++++++++-------------- tests/methods/tests.yaml | 2 +- 4 files changed, 531 insertions(+), 500 deletions(-) diff --git a/forte/casscf/mcscf_2step.cc b/forte/casscf/mcscf_2step.cc index 3e7939606..7366eb941 100644 --- a/forte/casscf/mcscf_2step.cc +++ b/forte/casscf/mcscf_2step.cc @@ -261,11 +261,6 @@ double MCSCF_2STEP::compute_energy() { std::vector history; - // std::string title = " Energy CI ( Delta E )" - // " Energy Opt. ( Delta E )" - // " E_OPT - E_CI Orbital RMS Micro"; - // psi::outfile->Printf("\n %s", title.c_str()); - print_h2("MCSCF Iterations"); std::string dash1 = std::string(30, '-'); std::string dash2 = std::string(88, '-'); @@ -312,13 +307,9 @@ double MCSCF_2STEP::compute_energy() { title += " DIIS"; psi::outfile->Printf("\n %s", title.c_str()); } - psi::outfile->Printf("\n %4d %20.12f %11.4e%20.12f %11.4e %10.4e %4d/%c", macro + 1, + psi::outfile->Printf("\n %4d %20.12f %11.4e%20.12f %11.4e %10.4e %4d/%c", macro, e_c, de_c, e_o, de_o, g_rms, n_micro, o_conv); - // psi::outfile->Printf("\n %18.12f (%11.4e) %18.12f (%11.4e) %12.4e %12.4e - // %4d/%c", - // e_c, de_c, e_o, de_o, de, g_rms, n_micro, o_conv); - // test convergence if (macro == 1 and lbfgs.converged() and std::fabs(de) < e_conv_) { psi::outfile->Printf("\n\n Initial orbitals are already converged!"); diff --git a/tests/methods/casscf-1/input.dat b/tests/methods/casscf-1/input.dat index 84d177ecc..78391f989 100644 --- a/tests/methods/casscf-1/input.dat +++ b/tests/methods/casscf-1/input.dat @@ -10,37 +10,37 @@ molecule { Be 0.000000000000 0.000000000000 0.000000000000 H 0.000000000000 1.390000000000 2.500000000000 H 0.000000000000 -1.390000000000 2.500000000000 - #symmetry c1 + symmetry c1 units bohr no_reorient } set globals { - scf_type out_of_core + scf_type pk mcscf_e_convergence 8 mcscf_r_convergence 6 basis 3-21g - restricted_docc [2,0,0,0] - active [1,0,0,1] + restricted_docc [2] + active [2] +# restricted_docc [2,0,0,0] +# active [1,0,0,1] maxiter 20 reference rhf mcscf_type conv - diag_method rsp } -refscf = energy('casscf') - -set scf_type direct +ecas_psi4 = energy('casscf') +compare_values(refcasscf, ecas_psi4, 6, "PSI4 CASSCF ENERGY") set forte{ job_type mcscf_two_step active_space_solver fci casscf_g_convergence 1e-6 casscf_e_convergence 1e-8 - restricted_docc [2,0,0,0] - active [1,0,0,1] - int_type conventional + restricted_docc [2] + active [2] +# restricted_docc [2,0,0,0] +# active [1,0,0,1] } e_casscf = energy('forte') -compare_values(refcasscf, e_casscf, 6, "CASSCF ENERGY") - +compare_values(refcasscf, e_casscf, 6, "FORTE CASSCF ENERGY") diff --git a/tests/methods/casscf-1/output.ref b/tests/methods/casscf-1/output.ref index d28c2dc08..0dd257ab3 100644 --- a/tests/methods/casscf-1/output.ref +++ b/tests/methods/casscf-1/output.ref @@ -1,26 +1,40 @@ ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.2a1.dev704 + Psi4 1.9a1.dev51 - Git: Rev {master} a7fc050 + Git: Rev {diis_ambit} a5263a6 - R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, - A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, - R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, - H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, - P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, - F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, - J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). - (doi: 10.1021/acs.jctc.7b00174) + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- - Psi4 started on: Monday, 04 December 2017 12:14PM + Psi4 started on: Thursday, 14 December 2023 10:53AM - Process ID: 33222 + Process ID: 57660 + Host: Yorks-Mac.local PSIDATADIR: /Users/york/src/psi4new/psi4/share/psi4 Memory: 500.0 MiB Threads: 1 @@ -28,7 +42,6 @@ ==> Input File <== -------------------------------------------------------------------------- -#! Generated using commit GITCOMMIT #! A test of CASSCF on BeH2 with no symmetry import forte @@ -46,45 +59,47 @@ molecule { no_reorient } -set globals{ - scf_type out_of_core - MCSCF_E_CONVERGENCE 8 - MCSCF_R_CONVERGENCE 6 +set globals { + scf_type pk + mcscf_e_convergence 8 + mcscf_r_convergence 6 basis 3-21g -# docc [2,0,0,0] -# socc [1,0,0,1] - restricted_docc [2] - active [2] + restricted_docc [2] + active [2] +# restricted_docc [2,0,0,0] +# active [1,0,0,1] maxiter 20 - reference RHF + reference rhf mcscf_type conv } -refscf = energy('casscf') -#compare_values(refscf, scf, 6, "SCF ENERGY") +ecas_psi4 = energy('casscf') +compare_values(refcasscf, ecas_psi4, 6, "PSI4 CASSCF ENERGY") -energy('scf') -set scf_type direct set forte{ - job_type casscf - CASSCF_REFERENCE true - CASSCF_ITERATIONS 25 - CASSCF_G_CONVERGENCE 1e-6 - CASSCF_E_CONVERGENCE 1e-8 - restricted_docc [2] - active [2] - int_type conventional - cas_type FCI - print 0 - CASSCF_DO_DIIS true + job_type mcscf_two_step + active_space_solver fci + casscf_g_convergence 1e-6 + casscf_e_convergence 1e-8 + restricted_docc [2] + active [2] +# restricted_docc [2,0,0,0] +# active [1,0,0,1] } e_casscf = energy('forte') -compare_values(refcasscf, e_casscf, 6, "CASSCF ENERGY") - +compare_values(refcasscf, e_casscf, 6, "FORTE CASSCF ENERGY") -------------------------------------------------------------------------- -*** tstart() called on yorks-mac.wireless.emory.edu -*** at Mon Dec 4 12:14:53 2017 +Scratch directory: /Users/york/scratch/psi4/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on Yorks-Mac.local +*** at Thu Dec 14 10:53:35 2023 => Loading Basis Set <= @@ -97,8 +112,8 @@ compare_values(refcasscf, e_casscf, 6, "CASSCF ENERGY") --------------------------------------------------------- SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel Smith + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- @@ -112,14 +127,14 @@ compare_values(refcasscf, e_casscf, 6, "CASSCF ENERGY") Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- - BE 0.000000000000 0.000000000000 -0.456946119527 9.012182201000 - H 0.000000000000 1.390000000000 2.043053880473 1.007825032070 - H 0.000000000000 -1.390000000000 2.043053880473 1.007825032070 + BE 0.000000000000 0.000000000000 -0.456946083786 9.012183065000 + H 0.000000000000 1.390000000000 2.043053916214 1.007825032230 + H 0.000000000000 -1.390000000000 2.043053916214 1.007825032230 Running in c1 symmetry. Rotational constants: A = 15.45786 B = 5.84735 C = 4.24251 [cm^-1] - Rotational constants: A = 463415.11694 B = 175299.21379 C = 127187.22870 [MHz] + Rotational constants: A = 463415.11676 B = 175299.21065 C = 127187.22704 [MHz] Nuclear repulsion = 3.156487659063052 Charge = 0 @@ -130,69 +145,90 @@ compare_values(refcasscf, e_casscf, 6, "CASSCF ENERGY") ==> Algorithm <== - SCF Algorithm Type is OUT_OF_CORE. + SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 - Integral threshold = 0.00e+00 + Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 3-21G Blend: 3-21G Number of shells: 9 - Number of basis function: 13 + Number of basis functions: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 - ==> Pre-Iterations <== + ==> Integral Setup <== - ------------------------------------------------------- - Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc - ------------------------------------------------------- - A 13 13 0 0 0 0 - ------------------------------------------------------- - Total 13 13 3 3 3 0 - ------------------------------------------------------- + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 9 + Number of primitives: 15 + Number of atomic orbitals: 13 + Number of basis functions: 13 - ==> Integral Setup <== + Integral cutoff 1.00e-12 + Number of threads: 1 + + Performing in-core PK + Using 8372 doubles for integral storage. + We computed 1035 shell quartets total. + Whereas there are 1035 unique shell quartets. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No - Memory (MB): 375 + Memory [MiB]: 375 Schwarz Cutoff: 1E-12 + OpenMP threads: 1 + Minimum eigenvalue in the overlap matrix is 6.9151243551E-02. - Using Symmetric Orthogonalization. + Reciprocal condition number of the overlap matrix is 2.0040661777E-02. + Using symmetric orthogonalization. - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 13 13 + ------------------------- + Total 13 13 + ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| - @RHF iter 0: -15.47771329578082 -1.54777e+01 3.58633e-02 - @RHF iter 1: -15.47055258179688 7.16071e-03 9.20127e-03 - @RHF iter 2: -15.49871556134982 -2.81630e-02 3.23556e-03 DIIS - @RHF iter 3: -15.50351581872127 -4.80026e-03 1.48302e-03 DIIS - @RHF iter 4: -15.50489153014308 -1.37571e-03 1.62781e-04 DIIS - @RHF iter 5: -15.50490299351142 -1.14634e-05 2.82748e-05 DIIS - @RHF iter 6: -15.50490324362790 -2.50116e-07 4.82542e-06 DIIS - @RHF iter 7: -15.50490325095936 -7.33146e-09 4.80719e-07 DIIS - @RHF iter 8: -15.50490325102839 -6.90328e-11 4.38046e-08 DIIS - @RHF iter 9: -15.50490325102889 -5.02709e-13 3.95512e-09 DIIS + @RHF iter SAD: -15.06179950371552 -1.50618e+01 0.00000e+00 + @RHF iter 1: -15.47550888346636 -4.13709e-01 1.05296e-02 DIIS/ADIIS + @RHF iter 2: -15.50447398826365 -2.89651e-02 1.47960e-03 DIIS/ADIIS + @RHF iter 3: -15.50484397001566 -3.69982e-04 4.06108e-04 DIIS/ADIIS + @RHF iter 4: -15.50489999752453 -5.60275e-05 7.69210e-05 DIIS + @RHF iter 5: -15.50490304364605 -3.04612e-06 1.83539e-05 DIIS + @RHF iter 6: -15.50490324869533 -2.05049e-07 2.53998e-06 DIIS + @RHF iter 7: -15.50490325095553 -2.26020e-09 3.85785e-07 DIIS + @RHF iter 8: -15.50490325102758 -7.20544e-11 5.81758e-08 DIIS + @RHF iter 9: -15.50490325102893 -1.34825e-12 3.37088e-09 DIIS + Energy and wave function converged. + ==> Post-Iterations <== - Orbital Energies (a.u.) - ----------------------- + Orbital Energies [Eh] + --------------------- Doubly Occupied: @@ -208,46 +244,72 @@ compare_values(refcasscf, e_casscf, 6, "CASSCF ENERGY") Final Occupation by Irrep: A DOCC [ 3 ] + NA [ 3 ] + NB [ 3 ] - Energy converged. - - @RHF Final Energy: -15.50490325102889 + @RHF Final Energy: -15.50490325102893 => Energetics <= Nuclear Repulsion Energy = 3.1564876590630520 - One-Electron Energy = -26.3312546983013043 - Two-Electron Energy = 7.6698637882093603 - Total Energy = -15.5049032510288907 + One-Electron Energy = -26.3312547319445436 + Two-Electron Energy = 7.6698638218525588 + Total Energy = -15.5049032510289315 +Computation Completed -Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix - Nuclear Dipole Moment: (a.u.) - X: 0.0000 Y: 0.0000 Z: 2.2583 - Electronic Dipole Moment: (a.u.) - X: -0.0000 Y: 0.0000 Z: -3.8059 + Multipole Moments: - Dipole Moment: (a.u.) - X: -0.0000 Y: 0.0000 Z: -1.5476 Total: 1.5476 + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ - Dipole Moment: (Debye) - X: -0.0000 Y: 0.0000 Z: -3.9337 Total: 3.9337 + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0000000 0.0000000 0.0000000 + Dipole Y : -0.0000000 0.0000000 -0.0000000 + Dipole Z : -3.8059449 2.2583235 -1.5476214 + Magnitude : 1.5476214 + ------------------------------------------------------------------------------------ -*** tstop() called on yorks-mac.wireless.emory.edu at Mon Dec 4 12:14:53 2017 +*** tstop() called on Yorks-Mac.local at Thu Dec 14 10:53:36 2023 Module time: - user time = 0.32 seconds = 0.01 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes + user time = 0.70 seconds = 0.01 minutes + system time = 0.08 seconds = 0.00 minutes + total time = 1 seconds = 0.02 minutes Total time: - user time = 0.32 seconds = 0.01 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes + user time = 0.70 seconds = 0.01 minutes + system time = 0.08 seconds = 0.00 minutes + total time = 1 seconds = 0.02 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 1 + Number of atoms: 3 + Number of AO shells: 9 + Number of SO shells: 9 + Number of primitives: 15 + Number of atomic orbitals: 13 + Number of basis functions: 13 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 13 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 2260 non-zero two-electron integrals. + Stored in file 33. + MINTS: Wrapper to libmints. by Justin Turney @@ -329,45 +391,76 @@ Total time: ==> Setting up MCSCF integrals <== + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 9 + Number of primitives: 15 + Number of atomic orbitals: 13 + Number of basis functions: 13 + + Integral cutoff 1.00e-12 + Number of threads: 1 + + Performing in-core PK + Using 8372 doubles for integral storage. + We computed 1035 shell quartets total. + Whereas there are 1035 unique shell quartets. + ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No - Memory (MB): 3200 + Memory [MiB]: 400 Schwarz Cutoff: 1E-12 + OpenMP threads: 1 + ==> Starting MCSCF iterations <== Iter Total Energy Delta E Orb RMS CI RMS NCI NORB -(sem_iter): H0block_->H0b_diag[1][0] - H0block_->H0b_diag[2][0] = -0.707107 - 0.707107 = -1.414214 > 1.0E-8 - @MCSCF 1: -15.506736886431 -1.8336e-03 1.84e-03 5.65e-15 1 1 Initial CI - @MCSCF 2: -15.510139811010 -3.4029e-03 2.17e-03 8.70e-16 2 1 TS - @MCSCF 3: -15.510593525896 -4.5371e-04 9.18e-04 3.06e-15 1 1 TS - @MCSCF 4: -15.510671343910 -7.7818e-05 5.25e-04 6.53e-15 1 1 TS, DIIS - @MCSCF 5: -15.510692224852 -2.0881e-05 3.47e-04 1.27e-14 1 1 TS, DIIS - @MCSCF 6: -15.510701776716 -9.5519e-06 6.70e-05 3.96e-16 2 1 TS, DIIS - @MCSCF 7: -15.510702510296 -7.3358e-07 4.08e-05 3.23e-16 2 1 TS, DIIS - @MCSCF 8: -15.510702535715 -2.5420e-08 2.60e-05 1.84e-13 1 1 TS, DIIS - @MCSCF 9: -15.510702570785 -3.5070e-08 4.11e-06 1.25e-15 2 1 TS, DIIS - @MCSCF 10: -15.510702572007 -1.2218e-09 1.14e-06 7.54e-16 2 1 TS, DIIS - @MCSCF 11: -15.510702572215 -2.0821e-10 2.55e-07 1.82e-15 2 1 TS, DIIS +(sem_iter): H0block_->H0b_diag[1][0] - H0block_->H0b_diag[2][0] = 0.707107 - -0.707107 = 1.414214 > 1.0E-8 + @MCSCF 1: -15.506736886330 -1.8336e-03 1.84e-03 3.27e-15 1 1 Initial CI + @MCSCF 2: -15.510139811026 -3.4029e-03 2.17e-03 1.71e-16 2 1 TS + @MCSCF 3: -15.510593525910 -4.5371e-04 9.18e-04 1.89e-15 1 1 TS + @MCSCF 4: -15.510671343916 -7.7818e-05 5.25e-04 4.96e-15 1 1 TS, DIIS + @MCSCF 5: -15.510692224855 -2.0881e-05 3.47e-04 1.01e-14 1 1 TS, DIIS + @MCSCF 6: -15.510701776717 -9.5519e-06 6.70e-05 8.07e-16 2 1 TS, DIIS + @MCSCF 7: -15.510702510296 -7.3358e-07 4.08e-05 1.77e-15 2 1 TS, DIIS + @MCSCF 8: -15.510702535715 -2.5420e-08 2.60e-05 1.46e-13 1 1 TS, DIIS + @MCSCF 9: -15.510702570785 -3.5070e-08 4.11e-06 3.87e-15 2 1 TS, DIIS + @MCSCF 10: -15.510702572007 -1.2218e-09 1.14e-06 3.32e-15 2 1 TS, DIIS + @MCSCF 11: -15.510702572215 -2.0822e-10 2.55e-07 2.31e-15 2 1 TS, DIIS @MCSCF has converged! - @MCSCF Final Energy: -15.510702572215413 + @MCSCF Final Energy: -15.510702572215449 Computing CI Semicanonical Orbitals + ==> Starting CI iterations <== + + H0 Block Eigenvalue = -15.51070257 + + Simultaneous Expansion Method (Block Davidson Method) + Using 1 initial trial vectors + + Iter Root Total Energy Delta E C RMS + + @CI 0: 0 -15.510702572215 -9.0663E-01 3.6106E-15 + Warning: Norm of correction (root 0) is < 1.0E-13 + @CI 1: 0 -15.510702572215 0.0000E+00 1.5883E-15 c + ==> Energetics <== - SCF energy = -15.504903251028891 - Total MCSCF energy = -15.510702572215413 + SCF energy = -15.504903251028932 + Total MCSCF energy = -15.510702572215449 ==> MCSCF root 0 information <== - MCSCF Root 0 energy = -15.510702572215417 + MCSCF Root 0 energy = -15.510702572215445 Active Space Natural occupation numbers: @@ -375,32 +468,59 @@ Total time: The 4 most important determinants: - * 1 -0.985053 ( 0, 0) 3AX - * 2 0.172253 ( 1, 1) 4AX + * 1 0.985053 ( 0, 0) 3AX + * 2 -0.172253 ( 1, 1) 4AX * 3 0.000000 ( 0, 1) 3AA 4AB * 4 0.000000 ( 1, 0) 3AB 4AA -Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the CASSCF density matrix - Nuclear Dipole Moment: (a.u.) - X: 0.0000 Y: 0.0000 Z: 2.2583 - Electronic Dipole Moment: (a.u.) - X: -0.0000 Y: -0.0000 Z: -3.6845 + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0000000 0.0000000 0.0000000 + Dipole Y : 0.0000000 0.0000000 0.0000000 + Dipole Z : -3.6844688 2.2583235 -1.4261453 + Magnitude : 1.4261453 + + ------------------------------------------------------------------------------------ + PSI4 CASSCF ENERGY....................................................................PASSED + +Scratch directory: /Users/york/scratch/psi4/ + + Forte + ---------------------------------------------------------------------------- + A suite of quantum chemistry methods for strongly correlated electrons + + git branch: casscf-1 - git commit: 8a6ab9bc + + Developed by: + Francesco A. Evangelista, Chenyang Li, Kevin P. Hannon, + Jeffrey B. Schriber, Tianyuan Zhang, Chenxi Cai, + Nan He, Nicholas Stair, Shuhe Wang, Renke Huang + ---------------------------------------------------------------------------- - Dipole Moment: (a.u.) - X: -0.0000 Y: -0.0000 Z: -1.4261 Total: 1.4261 - Dipole Moment: (Debye) - X: -0.0000 Y: -0.0000 Z: -3.6249 Total: 3.6249 + Preparing forte objects from a Psi4 Wavefunction object + No reference wave function provided for Forte. Computing SCF orbitals using Psi4 ... + => Libint2 <= + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian -*** tstart() called on yorks-mac.wireless.emory.edu -*** at Mon Dec 4 12:14:54 2017 +*** tstart() called on Yorks-Mac.local +*** at Thu Dec 14 10:53:36 2023 => Loading Basis Set <= @@ -413,8 +533,8 @@ Properties computed using the CASSCF density matrix --------------------------------------------------------- SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel Smith + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- @@ -428,14 +548,14 @@ Properties computed using the CASSCF density matrix Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- - BE 0.000000000000 0.000000000000 -0.456946119527 9.012182201000 - H 0.000000000000 1.390000000000 2.043053880473 1.007825032070 - H 0.000000000000 -1.390000000000 2.043053880473 1.007825032070 + BE 0.000000000000 0.000000000000 -0.456946083786 9.012183065000 + H 0.000000000000 1.390000000000 2.043053916214 1.007825032230 + H 0.000000000000 -1.390000000000 2.043053916214 1.007825032230 Running in c1 symmetry. Rotational constants: A = 15.45786 B = 5.84735 C = 4.24251 [cm^-1] - Rotational constants: A = 463415.11694 B = 175299.21379 C = 127187.22870 [MHz] + Rotational constants: A = 463415.11676 B = 175299.21065 C = 127187.22704 [MHz] Nuclear repulsion = 3.156487659063052 Charge = 0 @@ -446,67 +566,90 @@ Properties computed using the CASSCF density matrix ==> Algorithm <== - SCF Algorithm Type is OUT_OF_CORE. + SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. - Energy threshold = 1.00e-06 - Density threshold = 1.00e-06 - Integral threshold = 0.00e+00 + Energy threshold = 1.00e-08 + Density threshold = 1.00e-08 + Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 3-21G Blend: 3-21G Number of shells: 9 - Number of basis function: 13 + Number of basis functions: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 - ==> Pre-Iterations <== + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 9 + Number of primitives: 15 + Number of atomic orbitals: 13 + Number of basis functions: 13 - ------------------------------------------------------- - Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc - ------------------------------------------------------- - A 13 13 0 0 0 0 - ------------------------------------------------------- - Total 13 13 3 3 3 0 - ------------------------------------------------------- + Integral cutoff 1.00e-12 + Number of threads: 1 - ==> Integral Setup <== + Performing in-core PK + Using 8372 doubles for integral storage. + We computed 1035 shell quartets total. + Whereas there are 1035 unique shell quartets. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No - Memory (MB): 375 + Memory [MiB]: 375 Schwarz Cutoff: 1E-12 + OpenMP threads: 1 + Minimum eigenvalue in the overlap matrix is 6.9151243551E-02. - Using Symmetric Orthogonalization. + Reciprocal condition number of the overlap matrix is 2.0040661777E-02. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 13 13 + ------------------------- + Total 13 13 + ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| - @RHF iter 0: -15.47771329578082 -1.54777e+01 3.58633e-02 - @RHF iter 1: -15.47055258179690 7.16071e-03 9.20127e-03 - @RHF iter 2: -15.49871556134982 -2.81630e-02 3.23556e-03 DIIS - @RHF iter 3: -15.50351581872128 -4.80026e-03 1.48302e-03 DIIS - @RHF iter 4: -15.50489153014307 -1.37571e-03 1.62781e-04 DIIS - @RHF iter 5: -15.50490299351141 -1.14634e-05 2.82748e-05 DIIS - @RHF iter 6: -15.50490324362791 -2.50116e-07 4.82542e-06 DIIS - @RHF iter 7: -15.50490325095936 -7.33145e-09 4.80719e-07 DIIS + @RHF iter SAD: -15.06179950371552 -1.50618e+01 0.00000e+00 + @RHF iter 1: -15.47550888346636 -4.13709e-01 1.05296e-02 DIIS/ADIIS + @RHF iter 2: -15.50447398826365 -2.89651e-02 1.47960e-03 DIIS/ADIIS + @RHF iter 3: -15.50484397001566 -3.69982e-04 4.06108e-04 DIIS/ADIIS + @RHF iter 4: -15.50489999752453 -5.60275e-05 7.69210e-05 DIIS + @RHF iter 5: -15.50490304364605 -3.04612e-06 1.83539e-05 DIIS + @RHF iter 6: -15.50490324869533 -2.05049e-07 2.53998e-06 DIIS + @RHF iter 7: -15.50490325095553 -2.26020e-09 3.85785e-07 DIIS + @RHF iter 8: -15.50490325102758 -7.20544e-11 5.81758e-08 DIIS + @RHF iter 9: -15.50490325102893 -1.34825e-12 3.37088e-09 DIIS + Energy and wave function converged. + ==> Post-Iterations <== - Orbital Energies (a.u.) - ----------------------- + Orbital Energies [Eh] + --------------------- Doubly Occupied: @@ -514,415 +657,312 @@ Properties computed using the CASSCF density matrix Virtual: - 4A -0.022167 5A 0.070636 6A 0.202776 - 7A 0.260895 8A 0.440218 9A 0.450038 + 4A -0.022166 5A 0.070636 6A 0.202776 + 7A 0.260895 8A 0.440218 9A 0.450039 10A 0.454040 11A 0.541561 12A 1.299903 13A 1.513643 Final Occupation by Irrep: A DOCC [ 3 ] + NA [ 3 ] + NB [ 3 ] - Energy converged. - - @RHF Final Energy: -15.50490325095936 + @RHF Final Energy: -15.50490325102893 => Energetics <= Nuclear Repulsion Energy = 3.1564876590630520 - One-Electron Energy = -26.3312539483960464 - Two-Electron Energy = 7.6698630383736388 - Total Energy = -15.5049032509593552 + One-Electron Energy = -26.3312547319445436 + Two-Electron Energy = 7.6698638218525588 + Total Energy = -15.5049032510289315 +Computation Completed -Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix - Nuclear Dipole Moment: (a.u.) - X: 0.0000 Y: 0.0000 Z: 2.2583 - Electronic Dipole Moment: (a.u.) - X: 0.0000 Y: 0.0000 Z: -3.8059 + Multipole Moments: - Dipole Moment: (a.u.) - X: 0.0000 Y: 0.0000 Z: -1.5476 Total: 1.5476 + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ - Dipole Moment: (Debye) - X: 0.0000 Y: 0.0000 Z: -3.9337 Total: 3.9337 + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0000000 0.0000000 0.0000000 + Dipole Y : -0.0000000 0.0000000 -0.0000000 + Dipole Z : -3.8059449 2.2583235 -1.5476214 + Magnitude : 1.5476214 + ------------------------------------------------------------------------------------ -*** tstop() called on yorks-mac.wireless.emory.edu at Mon Dec 4 12:14:54 2017 +*** tstop() called on Yorks-Mac.local at Thu Dec 14 10:53:37 2023 Module time: - user time = 0.34 seconds = 0.01 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 0.82 seconds = 0.01 minutes - system time = 0.22 seconds = 0.00 minutes + user time = 0.54 seconds = 0.01 minutes + system time = 0.01 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes +Total time: + user time = 1.74 seconds = 0.03 minutes + system time = 0.21 seconds = 0.00 minutes + total time = 2 seconds = 0.03 minutes -*** tstart() called on yorks-mac.wireless.emory.edu -*** at Mon Dec 4 12:14:54 2017 - - => Loading Basis Set <= - - Name: 3-21G - Role: ORBITAL - Keyword: BASIS - atoms 1 entry BE line 46 file /Users/york/src/psi4new/psi4/share/psi4/basis/3-21g.gbs - atoms 2-3 entry H line 21 file /Users/york/src/psi4new/psi4/share/psi4/basis/3-21g.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel Smith - RHF Reference - 1 Threads, 500 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C2v - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - BE 0.000000000000 0.000000000000 -0.456946119527 9.012182201000 - H 0.000000000000 1.390000000000 2.043053880473 1.007825032070 - H 0.000000000000 -1.390000000000 2.043053880473 1.007825032070 + Read options for space RESTRICTED_DOCC + Read options for space ACTIVE + Read options for space RESTRICTED_DOCC - Running in c1 symmetry. + ==> MO Space Information <== - Rotational constants: A = 15.45786 B = 5.84735 C = 4.24251 [cm^-1] - Rotational constants: A = 463415.11694 B = 175299.21379 C = 127187.22870 [MHz] - Nuclear repulsion = 3.156487659063052 + ------------------------------- + A Sum + ------------------------------- + FROZEN_DOCC 0 0 + RESTRICTED_DOCC 2 2 + GAS1 2 2 + GAS2 0 0 + GAS3 0 0 + GAS4 0 0 + GAS5 0 0 + GAS6 0 0 + RESTRICTED_UOCC 9 9 + FROZEN_UOCC 0 0 + Total 13 13 + ------------------------------- => Loading Basis Set <= - Charge = 0 - Multiplicity = 1 - Electrons = 6 - Nalpha = 3 - Nbeta = 3 + Name: STO-3G + Role: ORBITAL + Keyword: MINAO_BASIS + atoms 1 entry BE line 41 file /Users/york/src/psi4new/psi4/share/psi4/basis/sto-3g.gbs + atoms 2-3 entry H line 19 file /Users/york/src/psi4new/psi4/share/psi4/basis/sto-3g.gbs - ==> Algorithm <== - SCF Algorithm Type is DIRECT. - DIIS enabled. - MOM disabled. - Fractional occupation disabled. - Guess Type is SAD. - Energy threshold = 1.00e-08 - Density threshold = 1.00e-08 - Integral threshold = 0.00e+00 + State Singlet (Ms = 0) A GAS min: 0 0 0 0 0 0 ; GAS max: 4 0 0 0 0 0 ; weights: + 1.000000000000 + Forte will use psi4 integrals - ==> Primary Basis <== + ==> Primary Basis Set Summary <== Basis Set: 3-21G Blend: 3-21G Number of shells: 9 - Number of basis function: 13 + Number of basis functions: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 - => Loading Basis Set <= - - Name: (3-21G AUX) - Role: JKFIT - Keyword: DF_BASIS_SCF - atoms 1 entry BE line 101 file /Users/york/src/psi4new/psi4/share/psi4/basis/def2-svp-jkfit.gbs - atoms 2-3 entry H line 23 file /Users/york/src/psi4new/psi4/share/psi4/basis/def2-svp-jkfit.gbs - - ==> Pre-Iterations <== - ------------------------------------------------------- - Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc - ------------------------------------------------------- - A 13 13 0 0 0 0 - ------------------------------------------------------- - Total 13 13 3 3 3 0 - ------------------------------------------------------- + JK created using conventional PK integrals + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 9 + Number of primitives: 15 + Number of atomic orbitals: 13 + Number of basis functions: 13 - Starting with a DF guess... + Integral cutoff 1.00e-12 + Number of threads: 1 - ==> Integral Setup <== + Performing in-core PK + Using 8372 doubles for integral storage. + We computed 1035 shell quartets total. + Whereas there are 1035 unique shell quartets. - ==> DFJK: Density-Fitted J/K Matrices <== + ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No - OpenMP threads: 1 - Integrals threads: 1 - Memory (MB): 375 - Algorithm: Core - Integral Cache: NONE + Memory [MiB]: 400 Schwarz Cutoff: 1E-12 - Fitting Condition: 1E-12 - - => Auxiliary Basis Set <= - Basis Set: (3-21G AUX) - Blend: DEF2-SVP-JKFIT - Number of shells: 29 - Number of basis function: 100 - Number of Cartesian functions: 100 - Spherical Harmonics?: false - Max angular momentum: 3 + OpenMP threads: 1 - Minimum eigenvalue in the overlap matrix is 6.9151243551E-02. - Using Symmetric Orthogonalization. - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. - ==> Iterations <== + ==> Integral Transformation <== - Total Energy Delta E RMS |[F,P]| + Number of molecular orbitals: 13 + Number of correlated molecular orbitals: 13 + Number of frozen occupied orbitals: 0 + Number of frozen unoccupied orbitals: 0 + Two-electron integral type: Conventional + + + Skip integral allocation and transformation for AO-driven CASSCF. + + ----------------------------------------------------------- + Multi-Configurational Self Consistent Field + Two-Step Approximate Second-Order AO Algorithm + written by Chenyang Li, Kevin P. Hannon, and Shuhe Wang + ----------------------------------------------------------- + + + ==> MCSCF Calculation Information <== + + -------------------------------------------------------- + Print level Default + Integral type CONVENTIONAL + CI solver type FCI + Final orbital type CANONICAL + Derivative type NONE + Optimize orbitals TRUE + Include internal rotations FALSE + Debug printing FALSE + Energy convergence 1.000e-08 + Gradient convergence 1.000e-06 + Max value for rotation 2.000e-01 + Max number of macro iterations 100 + Max number of micro iterations 40 + Min number of micro iterations 6 + DIIS start 15 + Min DIIS vectors 3 + Max DIIS vectors 8 + Frequency of DIIS extrapolation 1 + -------------------------------------------------------- - @DF-RHF iter 0: -15.47770561122938 -1.54777e+01 3.58628e-02 - @DF-RHF iter 1: -15.47054516152101 7.16045e-03 9.20178e-03 - @DF-RHF iter 2: -15.49870537769112 -2.81602e-02 3.23538e-03 DIIS - @DF-RHF iter 3: -15.50350479152207 -4.79941e-03 1.48291e-03 DIIS - @DF-RHF iter 4: -15.50488027978873 -1.37549e-03 1.63086e-04 DIIS - @DF-RHF iter 5: -15.50489179718869 -1.15174e-05 2.83411e-05 DIIS - @DF-RHF iter 6: -15.50489204903318 -2.51844e-07 4.85002e-06 DIIS - @DF-RHF iter 7: -15.50489205643135 -7.39817e-09 4.81795e-07 DIIS - @DF-RHF iter 8: -15.50489205650062 -6.92637e-11 4.39523e-08 DIIS - @DF-RHF iter 9: -15.50489205650108 -4.65405e-13 3.98244e-09 DIIS + ==> Independent Orbital Rotations <== - DF guess converged. + ORBITAL SPACES A + ---------------------------------------- + ACTIVE / RESTRICTED_DOCC 4 + RESTRICTED_UOCC / ACTIVE 18 + RESTRICTED_UOCC / RESTRICTED_DOCC 18 + ---------------------------------------- - ==> Integral Setup <== + ==> MCSCF Iterations <== - ==> DirectJK: Integral-Direct J/K Matrices <== + Energy CI Energy Orbital + ------------------------------ ------------------------------ + Iter. Total Energy Delta Total Energy Delta Orb. Grad. Micro + ---------------------------------------------------------------------------------------- + 1 -15.506736886330 -1.5507e+01 -15.509735227529 -1.5510e+01 1.9203e-03 6/N + 2 -15.510314955977 -3.5781e-03 -15.510543884613 -8.0866e-04 1.5508e-04 6/N + 3 -15.510661767202 -3.4681e-04 -15.510691979534 -1.4809e-04 9.6525e-06 6/N + 4 -15.510700342197 -3.8575e-05 -15.510702101729 -1.0122e-05 4.5407e-06 6/N + 5 -15.510702478161 -2.1360e-06 -15.510702553418 -4.5169e-07 1.1017e-06 6/N + 6 -15.510702568501 -9.0340e-08 -15.510702571484 -1.8066e-08 1.7223e-07 4/Y + 7 -15.510702572075 -3.5738e-09 -15.510702572191 -7.0609e-10 2.0298e-07 2/Y + ---------------------------------------------------------------------------------------- - J tasked: Yes - K tasked: Yes - wK tasked: No - Integrals threads: 1 - Schwarz Cutoff: 1E-12 + A miracle has come to pass: MCSCF iterations have converged! - @RHF iter 10: -15.50490324897052 -1.11925e-05 2.60530e-06 DIIS - @RHF iter 11: -15.50490325073449 -1.76396e-09 7.75315e-07 DIIS - @RHF iter 12: -15.50490325098657 -2.52086e-10 2.64064e-07 DIIS - @RHF iter 13: -15.50490325102723 -4.06608e-11 4.98873e-08 DIIS - @RHF iter 14: -15.50490325102887 -1.64135e-12 5.26006e-09 DIIS - - ==> Post-Iterations <== + Performing final CI Calculation using converged orbitals - Orbital Energies (a.u.) - ----------------------- + ==> String Lists <== - Doubly Occupied: - - 1A -4.712251 2A -0.513669 3A -0.269844 + -------------------------------------------------------- + number of alpha electrons 1 + number of beta electrons 1 + number of alpha strings 2 + number of beta strings 2 + -------------------------------------------------------- - Virtual: + ==> FCI Solver <== - 4A -0.022166 5A 0.070636 6A 0.202776 - 7A 0.260895 8A 0.440218 9A 0.450039 - 10A 0.454040 11A 0.541561 12A 1.299903 - 13A 1.513643 + -------------------------------------------------------- + Spin adapt FALSE + Number of determinants 4 + Symmetry 0 + Multiplicity 1 + Number of roots 1 + Target root 0 + -------------------------------------------------------- - Final Occupation by Irrep: - A - DOCC [ 3 ] + ==> Initial Guess <== - Energy converged. + Initial guess determinants: 4 - @RHF Final Energy: -15.50490325102887 + Classification of the initial guess solutions - => Energetics <= + Number 2S+1 Selected + ------------------------ + 3 1 * + 1 3 + ------------------------ - Nuclear Repulsion Energy = 3.1564876590630520 - One-Electron Energy = -26.3312547588807959 - Two-Electron Energy = 7.6698638487888688 - PCM Polarization Energy = 0.0000000000000000 - Total Energy = -15.5049032510288747 + Spin Root Energy Status + ------------------------------------------------------- + singlet 0 -15.510702572213 +0.000000 added + ------------------------------------------------------- - Alert: EFP and PCM quantities not currently incorporated into SCF psivars. + ==> Root No. 0 <== -Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr + 20 0.98505353 + 02 -0.17224846 -Properties computed using the SCF density matrix + Total Energy: -15.510702572213, : 0.000000 + Time for FCI: 0.001100640000 - Nuclear Dipole Moment: (a.u.) - X: 0.0000 Y: 0.0000 Z: 2.2583 + ==> Energy Summary <== - Electronic Dipole Moment: (a.u.) - X: -0.0000 Y: -0.0000 Z: -3.8059 + Multi.(2ms) Irrep. No. Energy + -------------------------------------------------------- + 1 ( 0) A 0 -15.510702572213 0.000000 + -------------------------------------------------------- - Dipole Moment: (a.u.) - X: -0.0000 Y: -0.0000 Z: -1.5476 Total: 1.5476 + ==> Natural Orbitals <== - Dipole Moment: (Debye) - X: -0.0000 Y: -0.0000 Z: -3.9337 Total: 3.9337 + 1A 1.940661 2A 0.059339 -*** tstop() called on yorks-mac.wireless.emory.edu at Mon Dec 4 12:14:55 2017 -Module time: - user time = 0.61 seconds = 0.01 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 1.46 seconds = 0.02 minutes - system time = 0.25 seconds = 0.00 minutes - total time = 2 seconds = 0.03 minutes - => Loading Basis Set <= + ==> Dipole Moments [e a0] (Nuclear + Electronic) for Singlet (Ms = 0) A <== - Name: STO-3G - Role: ORBITAL - Keyword: MINAO_BASIS - atoms 1 entry BE line 41 file /Users/york/src/psi4new/psi4/share/psi4/basis/sto-3g.gbs - atoms 2-3 entry H line 19 file /Users/york/src/psi4new/psi4/share/psi4/basis/sto-3g.gbs + State DM_X DM_Y DM_Z |DM| + -------------------------------------------------------------------- + 0A 0.00000000 0.00000000 -1.38243926 1.38243926 + -------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 2.25832350 2.25832350 + -------------------------------------------------------------------- + ==> Natural Orbitals <== -Reading options from the FORTE block -Calling plugin forte.so. + 1A 1.940661 2A 0.059339 + ==> Quadrupole Moments [e a0^2] (Nuclear + Electronic) for Singlet (Ms = 0) A <== - Forte - ---------------------------------------------------------------------------- - A suite of quantum chemistry methods for strongly correlated electrons + State QM_XX QM_XY QM_XZ QM_YY QM_YZ QM_ZZ + -------------------------------------------------------------------------------------------------- + 0A -5.43114615 0.00000000 0.00000000 -10.05631810 -0.00000000 -5.44469490 + -------------------------------------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 0.00000000 3.86420000 0.00000000 9.18333750 + -------------------------------------------------------------------------------------------------- - git branch: master - git commit: 1c92254a + ==> Natural Orbitals <== - Developed by: - Francesco A. Evangelista, Chenyang Li, Kevin P. Hannon, - Jeffrey B. Schriber, Tianyuan Zhang, Chenxi Cai - ---------------------------------------------------------------------------- + 1A 1.940661 2A 0.059339 - Size of Determinant class: 32 - ==> MO Space Information <== + ==> Semicanonicalize Orbitals <== - Read options for space RESTRICTED_DOCC - Read options for space ACTIVE - ------------------------------- - A Sum - ------------------------------- - FROZEN_DOCC 0 0 - RESTRICTED_DOCC 2 2 - ACTIVE 2 2 - RESTRICTED_UOCC 9 9 - FROZEN_UOCC 0 0 - Total 13 13 - ------------------------------- + MIX INACTIVE ORBITALS FALSE + MIX GAS ACTIVE ORBITALS FALSE + FROZEN_DOCC CANONICAL + FROZEN_UOCC CANONICAL + GAS1 CANONICAL + RESTRICTED_DOCC CANONICAL + RESTRICTED_UOCC CANONICAL - ==> Integral Transformation <== + Off-Diag. Elements Max 2-Norm + ------------------------------------------------ + GAS1 0.0000000000 0.0000000000 + RESTRICTED_DOCC 0.0001997883 0.0002825433 + RESTRICTED_UOCC 0.0349280668 0.0747824534 + ------------------------------------------------ - Number of molecular orbitals: 13 - Number of correlated molecular orbitals: 13 - Number of frozen occupied orbitals: 0 - Number of frozen unoccupied orbitals: 0 + Canonicalization test failed - Molecular point group: c1 - Full point group: C2v + Timing for orbital canonicalization: 0.000 s. - Geometry (in Bohr), charge = 0, multiplicity = 1: + Time to prepare integrals: 0.655 seconds + Time to run job : 0.082 seconds + Total : 0.737 seconds + FORTE CASSCF ENERGY...................................................................PASSED - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - BE 0.000000000000 0.000000000000 -0.456946119527 9.012182201000 - H 0.000000000000 1.390000000000 2.043053880473 1.007825032070 - H 0.000000000000 -1.390000000000 2.043053880473 1.007825032070 - - -AO BASIS SET INFORMATION: - Name = 3-21G - Blend = 3-21G - Total number of shells = 9 - Number of primitives = 15 - Number of AO = 13 - Number of SO = 13 - Maximum AM = 1 - Spherical Harmonics = FALSE - - -Contraction Scheme: - Atom Type All Primitives // Shells: - ------ ------ -------------------------- - 1 BE 6s 3p // 3s 2p - 2 H 3s // 2s - 3 H 3s // 2s - - ==> AO Basis Functions <== - - [ 3-21G ] - cartesian - **** - BE 1 - S 3 1.00 - 71.88760000 0.06442630 - 10.72890000 0.36609600 - 2.22205000 0.69593400 - S 2 1.00 - 1.29548000 -0.42106400 - 0.26888100 1.22407000 - P 2 1.00 - 1.29548000 0.20513200 - 0.26888100 0.88252800 - S 1 1.00 - 0.07735000 1.00000000 - P 1 1.00 - 0.07735000 1.00000000 - **** - H 2 - S 2 1.00 - 5.44717800 0.15628500 - 0.82454700 0.90469100 - S 1 1.00 - 0.18319200 1.00000000 - **** - H 3 - S 2 1.00 - 5.44717800 0.15628500 - 0.82454700 0.90469100 - S 1 1.00 - 0.18319200 1.00000000 - **** - - - Overall Conventional Integrals timings - - - Conventional integrals take 0.05507100 s - - ----------------------------------------------- - Complete Active Space Self Consistent Field - Kevin Hannon - ----------------------------------------------- - - - ==> CASSCF Iteration <== - - iter ||g|| Delta_E E_CASSCF CONV_TYPE - CSO2SO takes 0.0000 s. - 0 0.001836742913 -15.506736886391 -15.506736886391 0.077470 s - CSO2SO takes 0.0000 s. - 1 0.002171514927 -0.003403990610 -15.510140877002 0.067113 s - CSO2SO takes 0.0000 s. - 2 0.000903536692 -0.000452087288 -15.510592964289 0.065828 s - CSO2SO takes 0.0000 s. - 3 0.000543765328 -0.000077680643 -15.510670644933 0.062930 s DIIS - CSO2SO takes 0.0000 s. - 4 0.000363234942 -0.000021196320 -15.510691841252 0.077174 s DIIS - CSO2SO takes 0.0000 s. - 5 0.000237225981 -0.000006941815 -15.510698783067 0.061567 s DIIS - CSO2SO takes 0.0000 s. - 6 0.000044833379 -0.000003740987 -15.510702524054 0.061598 s DIIS - CSO2SO takes 0.0000 s. - 7 0.000011477680 -0.000000045359 -15.510702569413 0.057889 s DIIS - CSO2SO takes 0.0000 s. - 8 0.000001409826 -0.000000002750 -15.510702572164 0.060377 s DIIS - CSO2SO takes 0.0000 s. - 9 0.000000621161 -0.000000000044 -15.510702572207 0.065163 s - - A miracle has come to pass. The CASSCF iterations have converged. - @E(CASSCF) = -15.510702572207 - CASSCF ENERGY.....................................................PASSED + Psi4 stopped on: Thursday, 14 December 2023 10:53AM + Psi4 wall time for execution: 0:00:02.52 *** Psi4 exiting successfully. Buy a developer a beer! diff --git a/tests/methods/tests.yaml b/tests/methods/tests.yaml index 68117c1b7..fd7811fdb 100644 --- a/tests/methods/tests.yaml +++ b/tests/methods/tests.yaml @@ -69,6 +69,7 @@ avas: - avas-8 casscf: short: + - casscf-1 - casscf-7 - df-casscf-1 - df-casscf-2-rdm @@ -78,7 +79,6 @@ casscf: - casscf-gradient-3 - casscf-opt-3 medium: - - casscf-1 - casscf-2 - casscf-3 - casscf-4