mpqc

Massively Parallel Quantum Chemistry Program

Description

MPQC is an ab-inito quantum chemistry program. It is especially designed to compute molecules in a highly parallelized fashion.

It can compute energies and gradients for the following methods:

* Closed shell and general restricted open shell Hartree-Fock (HF)

* Density Functional Theory (DFT)

* Closed shell second-order Moeller-Plesset perturbation theory (MP2)

Additionally, it can compute energies for the following methods:

* Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)

* Second order open shell pertubation theory (OPT2[2])

* Z-averaged pertubation theory (ZAPT2)

It also includes an internal coordinate geometry optimizer.

MPQC is built upon the Scientific Computing Toolkit (SC).

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