def parse(self):
"""
Parses the results of the Gaussian calculation, and returns a CCLibData object.
"""
parser = cclib.parser.Gaussian(self.outputFilePath)
parser.logger.setLevel(logging.ERROR) #cf. http://cclib.sourceforge.net/wiki/index.php/Using_cclib#Additional_information
cclibData = parser.parse()
radicalNumber = sum([i.radicalElectrons for i in self.molecule.atoms])
qmData = CCLibData(cclibData, radicalNumber+1)
return qmData
def parse(self):
"""
Parses the results of the Mopac calculation, and returns a CCLibData object.
"""
parser = self.getParser(self.outputFilePath)
parser.logger.setLevel(logging.ERROR) #cf. http://cclib.sourceforge.net/wiki/index.php/Using_cclib#Additional_information
cclibData = parser.parse()
radicalNumber = self.molecule.getRadicalCount()
qmData = CCLibData(cclibData, radicalNumber+1) # Should `radicalNumber+1` be `self.molecule.multiplicity` in the next line of code? It's the electronic ground state degeneracy.
return qmData