: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()
Relevant examples :file:`examples/grad/01-scf_grad.py` :file:`examples/grad/02-dft_grad.py` :file:`examples/grad/03-mp2_grad.py` :file:`examples/grad/04-cisd_grad.py` :file:`examples/grad/05-ccsd_grad.py` :file:`examples/grad/06-tddft_gradients.py` :file:`examples/grad/10-excited_state_cisd_grad.py` :file:`examples/grad/11-excited_state_casci_grad.py` :file:`examples/grad/16-scan_force.py`
.. automodule:: pyscf.grad
.. automodule:: pyscf.grad.casci :members:
.. automodule:: pyscf.grad.casscf :members:
.. automodule:: pyscf.grad.ccsd :members:
.. automodule:: pyscf.grad.ccsd_slow :members:
.. automodule:: pyscf.grad.ccsd_t :members:
.. automodule:: pyscf.grad.cisd :members:
.. automodule:: pyscf.grad.dhf :members:
.. automodule:: pyscf.grad.mp2 :members:
.. automodule:: pyscf.grad.rhf :members:
.. automodule:: pyscf.grad.rks :members:
.. automodule:: pyscf.grad.rohf :members:
.. automodule:: pyscf.grad.roks :members:
.. automodule:: pyscf.grad.tdrhf :members:
.. automodule:: pyscf.grad.tdrhf_slow :members:
.. automodule:: pyscf.grad.tdrks :members:
.. automodule:: pyscf.grad.tduhf :members:
.. automodule:: pyscf.grad.tduks :members:
.. automodule:: pyscf.grad.uccsd :members:
.. automodule:: pyscf.grad.uccsd_t :members:
.. automodule:: pyscf.grad.ucisd :members:
.. automodule:: pyscf.grad.uhf :members:
.. automodule:: pyscf.grad. :members:
.. automodule:: pyscf.grad. :members: