freebsd-ports/science/mpqc/pkg-descr

MPQC is the Massively Parallel Quantum Chemistry Program. It computes
properties of atoms and molecules from first principles using the time
independent Schrodinger equation. It runs on a wide range of architectures
ranging from single many-core computers to massively parallel computers.
Its design is object oriented, using the C++ programming language.

Capabilities
* Closed shell, unrestricted and general restricted open shell Hartree-Fock
  energies and gradients.
* Closed shell, unrestricted and general restricted open shell density
  functional theory energies and gradients.
* Second order open shell perturbation theory (OPT2[2]) and Z-averaged
  perturbation theory (ZAPT2) energies.
* Second order closed shell Moller-Plesset perturbation theory energies and
  gradients.
* Second order Moller-Plesset perturbation theory including an R12/F12
  correlation factor. Energies of closed- and open-shell systems are
  supported.
* Explicitly-correlated R12/F12 coupled-cluster methods via interface to
  Psi3 code and via native (experimental) implementation.
* Explicitly-correlated multireference methods (MRCI, CASPT2) via
  interfaces to GAMESS and MOLCAS codes.
* Robust internal coordinate geometry optimizer that efficiently optimizes
  molecules with many degrees of freedom. Nearly arbitrary internal
  coordinate constraints can be handled.

You can also validate your mpqc binaries when you employ other settings by:
% make validate >& validate.log &
(it may take few days, though)
For details, please see file:///usr/local/share/doc/mpqc/hierarchy.html
or http://www.mpqc.org/mpqc-html/mpqcval.html

WWW: https://mpqc.org/