Running on a desktop
Contents
Running on a desktop¶
In a Jupyter notebook¶
import veloxchem as vlx
molecule_string = """
O 0 0 0
H 0 0 1.795239827225189
H 1.693194615993441 0 -0.599043184453037"""
molecule = vlx.Molecule.read_str(molecule_string, units='angstrom')
basis = vlx.MolecularBasis.read(molecule, 'def2-svp')
scf_settings = {'conv_thresh': 1.0e-6}
method_settings = {'xcfun': 'b3lyp', 'grid_level': 4}
scfdrv = vlx.ScfRestrictedDriver()
scfdrv.update_settings(scf_settings, method_settings)
scfdrv.compute(molecule, basis)
A comprehensive presenation of how to interact and run the VeloxChem program in a Jupyter notebook is provided in the eChem book.
Using an input file¶
An input file driven VeloxChem calculation can be started on the command line as follows:
$ vlx water.inp [water.out]
If the optional output file name is omitted, the output will be sent to standard output.
The input file (here assumed to be named water.inp) consists of multiple groups marked with @group name and @end. For example, the following input file has three groups: jobs, method settings, and molecule.
@jobs
task: scf
@end
@method settings
xcfun: b3lyp
basis: def2-svp
@end
@molecule
charge: 0
multiplicity: 1
units: au
xyz:
O 0.0 0.0 0.0
H 0.0 1.4 1.1
H 0.0 -1.4 1.1
@end