Reference states

Reference states#

By default, the Hartree–Fock method is employed.

To use Kohn–Sham DFT, any of the several available functionals is specified as illustrated below, see the exchange-correlation functionals page for a complete list of available functionals.

For input text files, a detailed list of keywords is available.

Restricted closed-shell#

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')

scfdrv = vlx.ScfRestrictedDriver()
scfdrv.filename = 'mol-scf'
scf_results = scfdrv.compute(molecule, basis)

Download a Python script type of input file to perfom a restricted closed-shell calculation for the biphenyl molecule at the HF/def2-svp level of theory.

Text file

@jobs
task: scf
@end

@method settings
basis: def2-svp
@end

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

Download a text format type of input file to perfom a restricted closed-shell calculation for the biphenyl molecule at the HF/def2-svp level of theory.

cover

Restricted open-shell#

Python script

import veloxchem as vlx

mol_xyz_string = """
...
"""

molecule = vlx.Molecule.read_xyz_string(mol_xyz_string)
molecule.set_multiplicity(2)
basis = vlx.MolecularBasis.read(molecule, '6-31+G*')

scfdrv = vlx.ScfRestrictedOpenDriver()
scfdrv.filename = 'mol-roscf'
scfdrv.xcfun = 'b3lyp'
scf_results = scfdrv.compute(molecule, basis)

Download a Python script type of input file to perfom a restricted open-shell calculation for the tempo molecule at the B3LYP/6-31+G* level of theory.

Text file

@jobs
task: roscf
@end

@method settings
basis: 6-31+G*
xcfun: b3lyp
@end

@molecule
charge: 1
multiplicity: 2
xyz:
...
@end

Download a text format type of input file to perfom a restricted open-shell calculation for the tempo molecule at the B3LYP/6-31+G* level of theory.

cover

Unrestricted open-shell#

Python script

import veloxchem as vlx

mol_xyz_string = """
...
"""

molecule = vlx.Molecule.read_xyz_string(mol_xyz_string)
molecule.set_multiplicity(2)
basis = vlx.MolecularBasis.read(molecule, 'CC-PVDZ')

scfdrv = vlx.ScfUnrestrictedDriver()
scfdrv.filename = 'mol-uscf'
scfdrv.xcfun = 'b3lyp'
scf_results = scfdrv.compute(molecule, basis)

Download a Python script type of input file to perfom a unrestricted open-shell calculation for the triphenylmethyl radical molecule (also called trityl radical) at the PBE0/CC-PVDZ level of theory.

Text file

@jobs
task: uscf
@end

@method settings
basis: CC-PVDZ
xcfun: PBE0
@end

@molecule
charge: 1
multiplicity: 2
xyz:
...
@end

Download a text format type of input file to perfom a unrestricted open-shell calculation for the triphenylmethyl radical molecule (also called trityl radical) at the PBE0/CC-PVDZ level of theory.

cover

Restricted MP2#

to be added

Restricted open-shell MP2#

to be added

Unrestricted MP2#

to be added

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