Environment

Environment#

CPCM#

The conductor-like polarizable continuum model, CPCM is implemented in VeloxChem and can be activated in the scf driver. Here is an example for calculation in water.

Python script

import veloxchem as vlx

mol_xyz_string = """
...
"""

molecule = vlx.Molecule.read_xyz_string(mol_xyz_string)
basis = vlx.MolecularBasis.read(molecule, 'def2-svp')

scf_drv = vlx.ScfRestrictedDriver()
scf_drv.solvation_model = 'cpcm'
scf_drv.cpcm_epsilon = 78.39  # Water
scf_drv.filename = 'mol-cpcm'

scf_results = scf_drv.compute(mol, basis)

Download a Python script type of input file to perfom a scf calculation under the presence of a static electric field for the p-nitroaniline.

Text file

@jobs
task: scf
@end

@method settings
basis: def2-svp
xcfun: b3lyp
solvation model: cpcm
cpcm epsilon : 78.39
@end

@molecule
charge: 0
multiplicity: 1
xyz:
...
@end

Download a text format type of input file to perfom a scf calculation under the presence of a static electric field for the p-nitroaniline.

Polarizable embedding#

An SCF calculation with a polarizable environment is performed in VeloxChem with an input file of the form

@jobs
task: scf
@end

@method settings
basis: aug-cc-pvdz
potfile: pe.pot
@end

@molecule
charge: 0
multiplicity: 1
xyz:
...
@end

together with a potential file pe.pot using Isotropic LOPROP parameters.

@environment
units: angstrom
xyz:
O   -0.9957202   0.0160415   1.2422556  water  1
H   -1.4542703  -0.5669741   1.8472817  water  1
H   -0.9377950  -0.4817912   0.4267562  water  1
O   -0.2432343  -1.0198566  -1.1953808  water  2
H    0.4367536  -0.3759433  -0.9973297  water  2
H   -0.5031835  -0.8251492  -2.0957959  water  2
@end

@charges
O  -0.67444408  water
H   0.33722206  water
H   0.33722206  water
@end

@polarizabilities
O       5.73935090    0.00000000    0.00000000    5.73935090    0.00000000    5.73935090  water
H       2.30839051    0.00000000    0.00000000    2.30839051    0.00000000    2.30839051  water
H       2.30839051    0.00000000    0.00000000    2.30839051    0.00000000    2.30839051  water
@end
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