solvent.rst

:mod:`solvent` --- Solvent methods

.. module:: solvent
   :synopsis: Solvation via domain-decomposition COSMO for mean-field and correlated methods

The :mod:`solvent` module implements the domain-decomposition COSMO solvent model for mean-field and correlated methods.

To run a mean-field calculation with the implicit solvent model, one can try the following example:

from pyscf import gto, scf, dft
from pyscf import solvent
mol = gto.M(atom='''
C        0.000000    0.000000             -0.542500
O        0.000000    0.000000              0.677500
H        0.000000    0.9353074360871938   -1.082500
H        0.000000   -0.9353074360871938   -1.082500
            ''',
            verbose = 4)
mf = scf.RHF(mol)
solvent.ddCOSMO(mf).run()

Examples

• :source:`examples/solvent/00-scf_with_ddcosmo.py`
• :source:`examples/solvent/01-casscf_with_ddcosmo.py`
• :source:`examples/solvent/02-casci_with_ddcosmo.py`
• :source:`examples/solvent/03-ccsd_with_ddcosmo.py`
• :source:`examples/solvent/04-pe_potfile_from_pyframe.py`
• :source:`examples/solvent/04-scf_with_pe.py`
• :source:`examples/solvent/20-state_specific_casci.py`
• :source:`examples/solvent/21-tddft_equilibrium_solvation.py`
• :source:`examples/solvent/21-tddft_geomopt.py`
• :source:`examples/solvent/22-with_qmmm.py`

Program reference

.. automodule:: pyscf.solvent

domain decomposition PCM

.. automodule:: pyscf.solvent.ddpcm
   :members:

domain decomposition COSMO

.. automodule:: pyscf.solvent.ddcosmo
   :members:

.. automodule:: pyscf.solvent.ddcosmo_grad
      :members: