You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
The following input file is supposed to run a CDFT calculation on a parallel dimer of ethene and fluorinated ethene. However when I run this input, the cdft multipliers (Vc) are all zero and don't appear to change at all. In fact I tried manually feeding the converged multipliers from an NWchem CDFT calculation and it still didn't optimize the constraints.
import cdft
molecule {
0 1
C 0.000000 0.000000 0.663493
C 0.000000 0.000000 -0.663493
H 0.000000 0.922503 1.236446
H 0.000000 -0.922503 1.236446
H 0.000000 -0.922503 -1.236446
H 0.000000 0.922503 -1.236446
"--" #Remove quotes around this before running
C 4.00 0.000000 0.660905
C 4.00 0.000000 -0.660905
F 4.00 1.103866 1.386732
F 4.00 -1.103866 1.386732
F 4.00 -1.103866 -1.386732
F 4.00 1.103866 -1.386732
}
For reference, the ground state energy using unconstrained DFT is -554.130239901998 hartree. According to an NWChem CDFT calculation, the total energy of the constrained system should be -553.777990832392 hartree with the following converged CDFT multipliers:
The following input file is supposed to run a CDFT calculation on a parallel dimer of ethene and fluorinated ethene. However when I run this input, the cdft multipliers (Vc) are all zero and don't appear to change at all. In fact I tried manually feeding the converged multipliers from an NWchem CDFT calculation and it still didn't optimize the constraints.
import cdft
molecule {
0 1
C 0.000000 0.000000 0.663493
C 0.000000 0.000000 -0.663493
H 0.000000 0.922503 1.236446
H 0.000000 -0.922503 1.236446
H 0.000000 -0.922503 -1.236446
H 0.000000 0.922503 -1.236446
"--" #Remove quotes around this before running
C 4.00 0.000000 0.660905
C 4.00 0.000000 -0.660905
F 4.00 1.103866 1.386732
F 4.00 -1.103866 1.386732
F 4.00 -1.103866 -1.386732
F 4.00 1.103866 -1.386732
}
set {
basis 6-31++G*
scf_type df
df_basis_scf cc-pvtz-jkfit
guess sad
reference uks
maxiter 200
e_convergence 8
d_convergence 6
molden_write true
}
set cdft {
charge [1.0,-1.0]
spin [1.0,-1.0]
}
set dft_functional b3lyp
energy('cdft')
For reference, the ground state energy using unconstrained DFT is -554.130239901998 hartree. According to an NWChem CDFT calculation, the total energy of the constrained system should be -553.777990832392 hartree with the following converged CDFT multipliers:
@fevangelista
The text was updated successfully, but these errors were encountered: