Created
July 5, 2012 03:16
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Running a GAMESS calculation using an Open Babel molecule
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from qm import Gamess | |
from util import loadOBMoleculeFromFile | |
mol = loadOBMoleculeFromFile('myfile.xyz') | |
method = Gamess(mol) | |
E = method.getEnergy() | |
print E |
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