CDTK.Dynamics.QChemInterface2 module

CDTK.Dynamics.QChemInterface2.getHF_Energy(QOUT)

Get HF and orbital energies from a QCHEM output file

CDTK.Dynamics.QChemInterface2.getHartreeFockEnergy()

Return the HF energy of a QChem calculation

Raise exception if HF energy not found

CDTK.Dynamics.QChemInterface2.runQchem(X_au, **args)

Run Qchen for given molecular coordinates.

Input:

• X_au: 3N array, molecular coordinates in bohr

Output: if state == 0, EHF (Hartree Fock)

if state == 1, EHF - e1 …