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author | asau <asau@pkgsrc.org> | 2013-03-16 12:43:26 +0000 |
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committer | asau <asau@pkgsrc.org> | 2013-03-16 12:43:26 +0000 |
commit | 92d010d339251ac8dbc2658bf2e184c1079dd590 (patch) | |
tree | 3de5656a03a73dee750c4bd039abbc0c50c92ab0 /biology/Makefile | |
parent | b3154e76311cbfb39c8f0bbd32e6ca74b0265571 (diff) | |
download | pkgsrc-92d010d339251ac8dbc2658bf2e184c1079dd590.tar.gz |
Import MPQC 2.3.1 as biology/mpqc
MPQC is the Massively Parallel Quantum Chemistry Program.
It computes properties of atoms and molecules from first
principles using the time independent Schroedinger 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.
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