CVS commit: pkgsrc/biology/mpqc

["Aleksej Saushev" <asau%netbsd.org@localhost>]

Module Name:    pkgsrc
Committed By:   asau
Date:           Sat Mar 16 12:43:27 UTC 2013

Update of /cvsroot/pkgsrc/biology/mpqc
In directory ivanova.netbsd.org:/tmp/cvs-serv9518

Log Message:
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.

Status:

Vendor Tag:     TNF
Release Tags:   pkgsrc-base
                
N pkgsrc/biology/mpqc/DESCR
N pkgsrc/biology/mpqc/Makefile
N pkgsrc/biology/mpqc/PLIST
N pkgsrc/biology/mpqc/distinfo
N pkgsrc/biology/mpqc/patches/patch-configure.in
N pkgsrc/biology/mpqc/patches/patch-configure
N pkgsrc/biology/mpqc/patches/patch-src_bin_mpqc_ccarunproc
N pkgsrc/biology/mpqc/patches/patch-src_bin_mpqc_mpqcrunproc

No conflicts created by this import