def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {"basis": "cc-pvdz"}
wfn = run_psi4fockci('psi4fockci', n2, new_charge=1, new_multiplicity=2,
add_opts=options)
e = psi4.core.get_variable("CI ROOT 0 TOTAL ENERGY")
expected = -108.250639579451
assert (e - expected) < threshold
def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {"basis": "6-31G", "num_roots": 4}
wfn = run_psi4fockci('psi4fockci', o2, new_charge=0, new_multiplicity=1,
conf_space="SDT", add_opts=options)
e = psi4.core.get_variable("CI ROOT 0 TOTAL ENERGY")
expected = -149.730699517793994
assert (e - expected) < threshold
def test_2():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {"basis": "sto-3g"}
wfn = run_psi4fockci('psi4fockci',
n2,
new_charge=0,
new_multiplicity=3,
add_opts=options)
e = psi4.core.get_variable("CI ROOT 0 TOTAL ENERGY")
expected = -107.437970126831
assert (e - expected) < threshold
def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {"basis": "cc-pvdz"}
wfn = run_psi4fockci('psi4fockci',
o2,
new_charge=0,
new_multiplicity=1,
conf_space="S",
add_opts=options)
e = psi4.core.get_variable("CI ROOT 0 TOTAL ENERGY")
expected = -149.506943097607547
assert (e - expected) < threshold
def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20}
wfn = run_psi4fockci('psi4fockci',
n2,
new_charge=0,
new_multiplicity=1,
conf_space="h",
add_opts=options)
e = psi4.core.get_variable("CI ROOT 0 TOTAL ENERGY")
expected = -108.772041695171
assert (e - expected) < threshold