tdscf.rst

:mod:`tdscf` --- TDHF and TDDFT

.. module:: tdscf
   :synopsis: time-dependent Hartree-Fock and density functional theory

The :mod:`tdscf` module implements the time-dependent Hartree-Fock and time-dependent density functional theory.

An example to run a TDDFT calculation:

from pyscf import gto, scf, dft, tddft
mol = gto.Mole()
mol.build(
    atom = 'H 0 0 0; F 0 0 1.1',
    basis = '631g',
    symmetry = True,
)
mf = dft.RKS(mol)
mf.xc = 'b3lyp'
mf.kernel()
mytd = tddft.TDDFT(mf)
mytd.kernel()
mytd.analyze()

One can perform NTO analysis for TDDFT as:

weights_1, nto_1 = mytd.get_nto(state=1, verbose=4)
weights_2, nto_2 = mytd.get_nto(state=2, verbose=4)
weights_3, nto_3 = mytd.get_nto(state=3, verbose=4)

Examples

• :source:`examples/tddft/00-simple_tddft.py`
• :source:`examples/tddft/01-nto_analysis.py`
• :source:`examples/tddft/02-tddft_for_camb3lyp.py`
• :source:`examples/tddft/21-matrix_A_B.py`
• :source:`examples/tddft/22-density.py`
• :source:`examples/tddft/30-change_xc_grids.py`
• :source:`examples/tddft/31-energy_transfer_coupling_matrix.py`

Program reference

.. automodule:: pyscf.tdscf
   :members:

.. automodule:: pyscf.tdscf.rhf
   :members:

.. automodule:: pyscf.tdscf.uhf
   :members:

.. automodule:: pyscf.tdscf.rks
   :members:

.. automodule:: pyscf.tdscf.uks
   :members:

.. automodule:: pyscf.tdscf.common_slow
   :members:

.. automodule:: pyscf.tdscf.rhf_slow
   :members:

.. automodule:: pyscf.tdscf.proxy
   :members: