diff options
| author | asau <asau> | 2013-03-16 12:43:26 +0000 |
|---|---|---|
| committer | asau <asau> | 2013-03-16 12:43:26 +0000 |
| commit | 95238f5fa97e863b356f92fcc8d364cc4d199161 (patch) | |
| tree | 3de5656a03a73dee750c4bd039abbc0c50c92ab0 /biology/mpqc/distinfo | |
| parent | 3cba8957178f0e66ce492431c821822930fbce8c (diff) | |
| download | pkgsrc-95238f5fa97e863b356f92fcc8d364cc4d199161.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.
Diffstat (limited to 'biology/mpqc/distinfo')
| -rw-r--r-- | biology/mpqc/distinfo | 9 |
1 files changed, 9 insertions, 0 deletions
diff --git a/biology/mpqc/distinfo b/biology/mpqc/distinfo new file mode 100644 index 00000000000..28d5da37398 --- /dev/null +++ b/biology/mpqc/distinfo @@ -0,0 +1,9 @@ +$NetBSD: distinfo,v 1.1.1.1 2013/03/16 12:43:26 asau Exp $ + +SHA1 (mpqc-2.3.1.tar.bz2) = f89fcbe6e07e90abe02fc21dbce045a2a749f65d +RMD160 (mpqc-2.3.1.tar.bz2) = 0e3b395e9ed663b9c3de120fb4f5a00bc40c7e0f +Size (mpqc-2.3.1.tar.bz2) = 2521392 bytes +SHA1 (patch-configure) = ee1259c038c7a3eeadea1e71c803e6fa2e7972cc +SHA1 (patch-configure.in) = 6c72b054c278b3ea10bbe30ba16c480afe08dc3c +SHA1 (patch-src_bin_mpqc_ccarunproc) = 3ba0297fcda9b0a105bd1f04dea6345569a47ffe +SHA1 (patch-src_bin_mpqc_mpqcrunproc) = f005f8eef684f2b12e27211865f726faabd59ee9 |