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Don't require F12a to appear in the energy line
Some Molpro versions don't report it
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arkane/ess/molpro.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -350,7 +350,7 @@ def load_energy(self, zpe_scale_factor=1.):
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# Search for e_elect
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for line in lines:
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if f12 and f12a:
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if 'CCSD(T)-F12a' in line and 'energy' in line:
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if ('CCSD(T)-F12a' in line or 'CCSD(T)-F12/' in line and '!' not in line) and 'energy' in line:
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e_elect = float(line.split()[-1])
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break
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elif f12 and f12b:

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