Hamiltonian#
Effective-core potentials#
This feature is under implementation.
Static electric fields#
A term can be added in the Hamiltonian to describe the coupling of the molecular system and a time-independent (static), homogeneous, electric field. The value specified oin the input file are for the x,y,z direction respectively given in a.u.
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.filename = 'mol-field'
scf_drv.electric_field = [0.01, 0.0, 0.0]
scf_results = scf_drv.compute(molecule, 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
electric field: 0, 0.001, -0.002
@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.
