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from ase import Atoms
from ase.calculators.gaussian import Gaussian
basis = """H 0
S 3 1.00
13.0107010 0.19682158E-01
1.9622572 0.13796524
0.44453796 0.47831935
S 1 1.00
0.12194962 1.0000000
P 1 1.00
0.8000000 1.0000000
****
O 0
S 5 1.00
2266.1767785 -0.53431809926E-02
340.87010191 -0.39890039230E-01
77.363135167 -0.17853911985
21.479644940 -0.46427684959
6.6589433124 -0.44309745172
S 1 1.00
0.80975975668 1.0000000
S 1 1.00
0.25530772234 1.0000000
P 3 1.00
17.721504317 0.43394573193E-01
3.8635505440 0.23094120765
1.0480920883 0.51375311064
P 1 1.00
0.27641544411 1.0000000
D 1 1.00
1.2000000 1.0000000
****
F 0
S 5 1.00
2894.8325990 -0.53408255515E-02
435.41939120 -0.39904258866E-01
98.843328866 -0.17912768038
27.485198001 -0.46758090825
8.5405498171 -0.44653131020
S 1 1.00
1.0654578038 1.0000000
S 1 1.00
0.33247346748 1.0000000
P 3 1.00
22.696633924 -0.45212874436E-01
4.9872339257 -0.23754317067
1.3491613954 -0.51287353587
P 1 1.00
0.34829881977 1.0000000
D 1 1.00
1.4000000 1.0000000
****
"""
def test_h2of():
with open('def2-svp.gbs', 'w') as bfile:
bfile.write(basis)
atoms = Atoms('OH2F', positions=[(-1.853788, -0.071113, 0.000000),
(-1.892204, 0.888768, 0.000000),
(-0.888854, -0.232973, 0.000000),
(1.765870, 0.148285, 0.000000)])
label = 'h2of-anion'
calc = Gaussian(
charge=-1.0,
basis='gen',
method='B3LYP',
basisfile='@def2-svp.gbs/N',
label=label,
ioplist=['6/80=1', '6/35=4000000'],
density='current',
addsec=['%s.wfx' % label]
)
# FIXME: the "addsec" argument above is correctly incorporated into the
# input file, but it doesn't appear to do anything to the calculation.
# What is it for? What is it suppsoed to do?
atoms.calc = calc
atoms.get_potential_energy()
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