./biology/mpqc, The Massively Parallel Quantum Chemistry Program

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Branch: CURRENT, Version: 2.3.1nb6, Package name: mpqc-2.3.1nb6, Maintainer: asau

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.


Required to run:
[lang/perl5] [math/lapack] [math/blas] [devel/libf2c] [devel/libexecinfo]

Required to build:
[math/libint] [devel/libtool-fortran]

Master sites:

SHA1: f89fcbe6e07e90abe02fc21dbce045a2a749f65d
RMD160: 0e3b395e9ed663b9c3de120fb4f5a00bc40c7e0f
Filesize: 2462.297 KB

Version history: (Expand)


CVS history: (Expand)


   2016-07-09 08:39:18 by Thomas Klausner | Files touched by this commit (1068) | Package updated
Log message:
Bump PKGREVISION for perl-5.24.0 for everything mentioning perl.
   2016-01-04 00:08:35 by Aleksej Saushev | Files touched by this commit (1)
Log message:
If we have started forcing another Fortran compiler (like for MOPAC7
in biology/mopac), force it here too.
   2015-11-02 19:42:23 by Alistair G. Crooks | Files touched by this commit (38)
Log message:
Add SHA512 digests for distfiles for biology category.

Existing SHA1 digests verified, all found to be the same on the
machine holding the existing distfiles (morden).  Existing SHA1
digests retained for now as an audit trail.
   2015-06-12 12:52:19 by Thomas Klausner | Files touched by this commit (3152)
Log message:
Recursive PKGREVISION bump for all packages mentioning 'perl',
having a PKGNAME of p5-*, or depending such a package,
for perl-5.22.0.
   2014-12-11 23:06:08 by Joerg Sonnenberger | Files touched by this commit (1)
Log message:
Don't depend on implicit ${PREFIX}/lib.
   2014-05-30 01:38:20 by Thomas Klausner | Files touched by this commit (3049)
Log message:
Bump for perl-5.20.0.
Do it for all packages that
* mention perl, or
* have a directory name starting with p5-*, or
* depend on a package starting with p5-
like last time, for 5.18, where this didn't lead to complaints.
Let me know if you have any this time.
   2013-11-29 13:53:26 by Joerg Sonnenberger | Files touched by this commit (2)
Log message:
Fix extraction of rpath options from Fortran linker.
   2013-07-03 16:48:00 by Ryo ONODERA | Files touched by this commit (1)
Log message:
Revbump from devel/libexecinfo/builtin.mk.