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Massively Parallel Quantum Chemistry Program


MPQC3 is an ab-inito quantum chemistry program. It is especially designed to compute molecules in an explicitly-correlated fashion.

It can compute energies and gradients for the following methods:
 * Hartree-Fock (HF)
 * Density Functional Theory (DFT)
 * Second-order Moeller-Plesset pertubation theory (MP2)

Additionally, it can compute energies for the following methods:
 * Local MP2 (LMP2)
 * Explicitly-correlated density-fitted MP2 (DF-MP2-F12)
 * Explicitly-correlated density-fitted coupled-cluster singles doubles
 * Explicitly-correlated density-fitted coupled-cluster singles doubles with
   perturbative triples (DF-CCSD(T)-F12)
 * Explicitly-correlated complete active space SCF (CASSCF-F12)
 * Explicitly-correlated multi-reference configuration interaction (MRCI-F12)

It also includes an internal coordinate geometry optimizer.

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1266 other people were interested in this package here. The newest known version of this software is 0.0~git20170114-4.1 (Information last updated about 2 hours ago.)