science/mpqc 2.3.1_52 DragonFly

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: %25 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