mpqc3

Massively Parallel Quantum Chemistry Program

Description

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

(DF-CCSD-F12)

* Explicitly-correlated density-fitted coupled-cluster singles doubles with

perturbative triples (DF-CCSD(T)-F12)

* Explicitly-correlated density-fitted complete active space SCF

(DF-CASSCF-F12)

* Explicitly-correlated density-fitted multi-reference configuration

interaction (DF-MRCI-F12)

It also includes an internal coordinate geometry optimizer.

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