---
- branch: MAIN
  date: Sat Mar 16 12:43:27 UTC 2013
  files:
  - new: 1.1.1.1
    old: '0'
    path: pkgsrc/biology/mpqc/DESCR
    pathrev: pkgsrc/biology/mpqc/DESCR@1.1.1.1
    type: imported
  - new: 1.1.1.1
    old: '0'
    path: pkgsrc/biology/mpqc/Makefile
    pathrev: pkgsrc/biology/mpqc/Makefile@1.1.1.1
    type: imported
  - new: 1.1.1.1
    old: '0'
    path: pkgsrc/biology/mpqc/PLIST
    pathrev: pkgsrc/biology/mpqc/PLIST@1.1.1.1
    type: imported
  - new: 1.1.1.1
    old: '0'
    path: pkgsrc/biology/mpqc/distinfo
    pathrev: pkgsrc/biology/mpqc/distinfo@1.1.1.1
    type: imported
  - new: 1.1.1.1
    old: '0'
    path: pkgsrc/biology/mpqc/patches/patch-configure.in
    pathrev: pkgsrc/biology/mpqc/patches/patch-configure.in@1.1.1.1
    type: imported
  - new: 1.1.1.1
    old: '0'
    path: pkgsrc/biology/mpqc/patches/patch-configure
    pathrev: pkgsrc/biology/mpqc/patches/patch-configure@1.1.1.1
    type: imported
  - new: 1.1.1.1
    old: '0'
    path: pkgsrc/biology/mpqc/patches/patch-src_bin_mpqc_ccarunproc
    pathrev: pkgsrc/biology/mpqc/patches/patch-src_bin_mpqc_ccarunproc@1.1.1.1
    type: imported
  - new: 1.1.1.1
    old: '0'
    path: pkgsrc/biology/mpqc/patches/patch-src_bin_mpqc_mpqcrunproc
    pathrev: pkgsrc/biology/mpqc/patches/patch-src_bin_mpqc_mpqcrunproc@1.1.1.1
    type: imported
  id: 20130316T124327Z.e117d8d539a3bfc1dfcf06f586244d7fa7e40659
  log: "Import MPQC 2.3.1 as biology/mpqc\n\nMPQC is the Massively Parallel Quantum
    Chemistry Program.\nIt computes properties of atoms and molecules from first\nprinciples
    using the time independent Schroedinger equation.\nIt runs on a wide range of
    architectures ranging from single\nmany-core computers to massively parallel computers.
    Its design\nis object oriented, using the C++ programming language.\n\nCapabilities\n\n
    \ * Closed shell, unrestricted and general restricted open shell\n    Hartree-Fock
    energies and gradients\n  * Closed shell, unrestricted and general restricted
    open shell\n    density functional theory energies and gradients\n  * Second order
    open shell perturbation theory (OPT2[2]) and\n    Z-averaged perturbation theory
    (ZAPT2) energies.\n  * Second order closed shell Moller-Plesset perturbation\n
    \   theory energies and gradients.\n  * Second order Moller-Plesset perturbation
    theory\n    including an R12/F12 correlation factor. Energies of closed-\n    and
    open-shell systems are supported.\n  * Explicitly-correlated R12/F12 coupled-cluster
    methods via\n    interface to Psi3 code and via native (experimental)\n    implementation.\n
    \ * Explicitly-correlated multireference methods (MRCI, CASPT2)\n    via interfaces
    to GAMESS and MOLCAS codes.\n  * Robust internal coordinate geometry optimizer
    that efficiently\n    optimizes molecules with many degrees of freedom. Nearly\n
    \   arbitrary internal coordinate constraints can be handled.\n\nStatus:\n\nVendor
    Tag:\tTNF\nRelease Tags:\tpkgsrc-base\n"
  module: pkgsrc
  subject: 'CVS commit: pkgsrc/biology/mpqc'
  unixtime: '1363437807'
  user: asau