grad.rst

:mod:`grad` --- Analytical nuclear gradients

.. module:: grad

The :mod:`grad` module provides gradients for mean-field and correlated methods. For example, the RHF gradient can be computed by:

from pyscf import gto, scf
mol = gto.M(
    atom = [
        ['O' , 0. , 0.     , 0],
        ['H' , 0. , -0.757 , 0.587],
        ['H' , 0. ,  0.757 , 0.587]],
        basis = '631g')
mf = scf.RHF(mol)
mf.kernel()
g = mf.nuc_grad_method()
g.kernel()

Examples

• :source:`examples/grad/01-scf_grad.py`
• :source:`examples/grad/02-dft_grad.py`
• :source:`examples/grad/03-mp2_grad.py`
• :source:`examples/grad/04-cisd_grad.py`
• :source:`examples/grad/05-ccsd_grad.py`
• :source:`examples/grad/06-tddft_gradients.py`
• :source:`examples/grad/10-excited_state_cisd_grad.py`
• :source:`examples/grad/11-excited_state_casci_grad.py`
• :source:`examples/grad/16-scan_force.py`

Program reference

.. automodule:: pyscf.grad

casci

.. automodule:: pyscf.grad.casci
   :members:

casscf

.. automodule:: pyscf.grad.casscf
   :members:

ccsd

.. automodule:: pyscf.grad.ccsd
   :members:

ccsd_slow

.. automodule:: pyscf.grad.ccsd_slow
   :members:

ccsd_t

.. automodule:: pyscf.grad.ccsd_t
   :members:

cisd

.. automodule:: pyscf.grad.cisd
   :members:

dhf

.. automodule:: pyscf.grad.dhf
   :members:

mp2

.. automodule:: pyscf.grad.mp2
   :members:

rhf

.. automodule:: pyscf.grad.rhf
   :members:

rks

.. automodule:: pyscf.grad.rks
   :members:

rohf

.. automodule:: pyscf.grad.rohf
   :members:

roks

.. automodule:: pyscf.grad.roks
   :members:

tdrhf

.. automodule:: pyscf.grad.tdrhf
   :members:

tdrhf_slow

.. automodule:: pyscf.grad.tdrhf_slow
   :members:

tdrks

.. automodule:: pyscf.grad.tdrks
   :members:

tduhf

.. automodule:: pyscf.grad.tduhf
   :members:

tduks

.. automodule:: pyscf.grad.tduks
   :members:

uccsd

.. automodule:: pyscf.grad.uccsd
   :members:

uccsd_t

.. automodule:: pyscf.grad.uccsd_t
   :members:

ucisd

.. automodule:: pyscf.grad.ucisd
   :members:

uhf

.. automodule:: pyscf.grad.uhf
   :members:

uks

.. automodule:: pyscf.grad.
   :members:

ump2

.. automodule:: pyscf.grad.
   :members: