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.

1 files changed, 81 insertions, 0 deletions

diff --git a/biology/mpqc/PLIST b/biology/mpqc/PLIST
new file mode 100644
index 00000000000..25f9ff5584c
--- /dev/null
+++ b/biology/mpqc/PLIST
@@ -0,0 +1,81 @@
+@comment $NetBSD: PLIST,v 1.1.1.1 2013/03/16 12:43:26 asau Exp $
+bin/ccarun
+bin/chkmpqcout
+bin/molrender
+bin/mpqc
+bin/mpqcrun
+bin/scls
+bin/scpr
+bin/tkmolrender
+share/mpqc/${PKGVERSION}/atominfo.kv
+share/mpqc/${PKGVERSION}/basis/3-21PPg.kv
+share/mpqc/${PKGVERSION}/basis/3-21PPgS.kv
+share/mpqc/${PKGVERSION}/basis/3-21g.kv
+share/mpqc/${PKGVERSION}/basis/3-21gS.kv
+share/mpqc/${PKGVERSION}/basis/4-31g.kv
+share/mpqc/${PKGVERSION}/basis/6-311PPgL2d_2pR.kv
+share/mpqc/${PKGVERSION}/basis/6-311PPgL3df_3pdR.kv
+share/mpqc/${PKGVERSION}/basis/6-311PPgSS.kv
+share/mpqc/${PKGVERSION}/basis/6-311g.kv
+share/mpqc/${PKGVERSION}/basis/6-311gL2df_2pdR.kv
+share/mpqc/${PKGVERSION}/basis/6-311gS.kv
+share/mpqc/${PKGVERSION}/basis/6-311gSS.kv
+share/mpqc/${PKGVERSION}/basis/6-31PPg.kv
+share/mpqc/${PKGVERSION}/basis/6-31PPgS.kv
+share/mpqc/${PKGVERSION}/basis/6-31PPgSS.kv
+share/mpqc/${PKGVERSION}/basis/6-31PgS.kv
+share/mpqc/${PKGVERSION}/basis/6-31g.kv
+share/mpqc/${PKGVERSION}/basis/6-31gS.kv
+share/mpqc/${PKGVERSION}/basis/6-31gSS.kv
+share/mpqc/${PKGVERSION}/basis/aug-cc-pcv5z.kv
+share/mpqc/${PKGVERSION}/basis/aug-cc-pcvdz.kv
+share/mpqc/${PKGVERSION}/basis/aug-cc-pcvqz.kv
+share/mpqc/${PKGVERSION}/basis/aug-cc-pcvtz.kv
+share/mpqc/${PKGVERSION}/basis/aug-cc-pv5z.kv
+share/mpqc/${PKGVERSION}/basis/aug-cc-pv6z.kv
+share/mpqc/${PKGVERSION}/basis/aug-cc-pvdz.kv
+share/mpqc/${PKGVERSION}/basis/aug-cc-pvqz.kv
+share/mpqc/${PKGVERSION}/basis/aug-cc-pvtz.kv
+share/mpqc/${PKGVERSION}/basis/cc-pcv5z.kv
+share/mpqc/${PKGVERSION}/basis/cc-pcvdz.kv
+share/mpqc/${PKGVERSION}/basis/cc-pcvqz.kv
+share/mpqc/${PKGVERSION}/basis/cc-pcvtz.kv
+share/mpqc/${PKGVERSION}/basis/cc-pv5z.kv
+share/mpqc/${PKGVERSION}/basis/cc-pv6z.kv
+share/mpqc/${PKGVERSION}/basis/cc-pvdz.kv
+share/mpqc/${PKGVERSION}/basis/cc-pvqz.kv
+share/mpqc/${PKGVERSION}/basis/cc-pvtz.kv
+share/mpqc/${PKGVERSION}/basis/dz_LdunningR.kv
+share/mpqc/${PKGVERSION}/basis/dzp_LdunningR.kv
+share/mpqc/${PKGVERSION}/basis/dzp_P_diffuse_LdunningR.kv
+share/mpqc/${PKGVERSION}/basis/midi_LhuzinagaR.kv
+share/mpqc/${PKGVERSION}/basis/mini_LhuzinagaR.kv
+share/mpqc/${PKGVERSION}/basis/mini_LscaledR.kv
+share/mpqc/${PKGVERSION}/basis/nasa_ames_ano.kv
+share/mpqc/${PKGVERSION}/basis/pc-0-aug.kv
+share/mpqc/${PKGVERSION}/basis/pc-0.kv
+share/mpqc/${PKGVERSION}/basis/pc-1-aug.kv
+share/mpqc/${PKGVERSION}/basis/pc-1.kv
+share/mpqc/${PKGVERSION}/basis/pc-2-aug.kv
+share/mpqc/${PKGVERSION}/basis/pc-2.kv
+share/mpqc/${PKGVERSION}/basis/pc-3-aug.kv
+share/mpqc/${PKGVERSION}/basis/pc-3.kv
+share/mpqc/${PKGVERSION}/basis/pc-4-aug.kv
+share/mpqc/${PKGVERSION}/basis/pc-4.kv
+share/mpqc/${PKGVERSION}/basis/sto-2g.kv
+share/mpqc/${PKGVERSION}/basis/sto-3g.kv
+share/mpqc/${PKGVERSION}/basis/sto-3gS.kv
+share/mpqc/${PKGVERSION}/basis/sto-6g.kv
+share/mpqc/${PKGVERSION}/basis/tz_LdunningR.kv
+share/mpqc/${PKGVERSION}/ccarunproc
+share/mpqc/${PKGVERSION}/elisp/SC.el
+share/mpqc/${PKGVERSION}/elisp/compile.el
+share/mpqc/${PKGVERSION}/elisp/keyval.el
+share/mpqc/${PKGVERSION}/elisp/mpqc.el
+share/mpqc/${PKGVERSION}/magic
+share/mpqc/${PKGVERSION}/mpqcrunproc
+share/mpqc/${PKGVERSION}/perl/AtomicBases.pm
+share/mpqc/${PKGVERSION}/perl/AtomicBasis.pm
+share/mpqc/${PKGVERSION}/perl/Molecule.pm
+share/mpqc/${PKGVERSION}/perl/QCParse.pm
+share/mpqc/${PKGVERSION}/perl/QCResult.pm