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ValeevGroup / mpqc

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
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Update molecule.cc #50

Closed swillow closed 8 years ago

swillow commented 8 years ago

Fix the n_core_electrons in case of MP2 energy/gradient with the embedded charges (QM/MM) (nfzc = auto)