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#! PsiAPI scanning a potential energy curve
import psi4
import numpy as np
psi4.set_output_file("output.dat", False)
mol_string = """
He
He 1 **R**
"""
mols = [(d, mol_string.replace("**R**", "%5.3f" % d)) for d in np.linspace(2, 5, 4)]
psi4.set_options({"SCF_TYPE": "DF",
"BASIS": "6-31G"})
out = {}
for d, mol in mols:
geom = psi4.geometry(mol)
out[d] = psi4.energy('SCF', molecule=geom)
bench_dict = {2.0: -5.70825982153,
3.0: -5.71036140727,
4.0: -5.71036306964,
5.0: -5.71036203769}
for key in bench_dict.keys():
val = out[key]
bench = bench_dict[key]
psi4.compare_values(val, bench, 6, 'SCF Energy @%5.3fR' % key)
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