Пример #1
0
def loadTransitionState(label, geomLog, statesLog, extSymmetry, spinMultiplicity, freqScaleFactor, linear, rotors, atoms, bonds, directory=None, E0=None, energyLog=None):
    global modelChemistry
    logging.info('Loading transition state %s...' % label)
    if directory:
        geomLog = os.path.join(directory, geomLog)
        statesLog = os.path.join(directory, statesLog)
        if energyLog: energyLog = os.path.join(directory, energyLog)
    E0, geom, states = loadConfiguration(energyLog, geomLog, statesLog, extSymmetry, spinMultiplicity, freqScaleFactor, linear, rotors, atoms, bonds, E0, TS=True)
    log = GaussianLog(statesLog)
    frequency = log.loadNegativeFrequency()
    transitionStateDict[label] = TransitionState(label=label, states=states, frequency=(frequency,"cm^-1"), E0=(E0/1000.,"kJ/mol"))
    geometryDict[label] = geom