def test_1():
options = {"basis": "6-31G", "num_roots": 4}
e = sf_cas( 0, 1, o2, conf_space="SD", add_opts=options, localize=True )
expected = -149.718816902769930
assert (e - expected) < threshold
def test_1():
options = {"basis": "6-31G", "num_roots": 4}
e = sf_cas(0, 1, o2, conf_space="S", add_opts=options, localize=True)
expected = -149.506943097607547
assert (e - expected) < threshold
def test_1():
options = {"basis": "6-31G", "num_roots": 4}
e = sf_cas(0, 1, o2, conf_space="SDT", add_opts=options, localize=True)
expected = -149.730699517793994
assert (e - expected) < threshold
def test_4():
options = {"basis": "cc-pvdz"}
e = sf_cas(0, 1, n2)
expected = -108.776024394853295
assert (e - expected) < threshold
def test_1():
options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20}
e = sf_cas( 0, 1, n2, conf_space="h", add_opts=options, localize=True )
expected = -108.772041695171
assert (e - expected) < threshold
def test_3():
options = {"basis": "sto-3g"}
e = sf_cas(-1, 2, n2, add_opts=options, localize=True)
expected = -107.112752304674
assert (e - expected) < threshold
def test_2():
options = {"basis": "sto-3g"}
e = sf_cas(0, 3, n2, add_opts=options, localize=True)
expected = -107.437970126831
assert (e - expected) < threshold
def test_1():
options = {"basis": "sto-3g"}
e = sf_cas(0, 1, n2, add_opts=options, localize=True)
expected = -107.439176904454
assert (e - expected) < threshold
def test_1():
options = {"basis": "cc-pvdz"}
e = sf_cas(1, 2, n2, add_opts=options, localize=True)
expected = -108.250639579451
assert (e - expected) < threshold
def test_1():
options = {"basis": "cc-pvdz"}
e = sf_cas( -1, 2, n2, add_opts=options, localize=True )
expected = -108.600832070267
assert (e - expected) < threshold