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biology/mpqc,
The Massively Parallel Quantum Chemistry Program
Branch: CURRENT,
Version: 2.3.1nb6,
Package name: mpqc-2.3.1nb6,
Maintainer: asauMPQC 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]
Required to build:[
math/libint] [
devel/libtool-fortran] [
pkgtools/cwrappers]
Master sites:
SHA1: f89fcbe6e07e90abe02fc21dbce045a2a749f65d
RMD160: 0e3b395e9ed663b9c3de120fb4f5a00bc40c7e0f
Filesize: 2462.297 KB
Version history: (Expand)
- (2017-11-23) Package has been reborn
- (2016-07-09) Updated to version: mpqc-2.3.1nb6
- (2016-01-04) Updated to version: mpqc-2.3.1nb5
- (2015-06-12) Updated to version: mpqc-2.3.1nb4
- (2014-05-30) Updated to version: mpqc-2.3.1nb3
- (2013-07-03) Updated to version: mpqc-2.3.1nb2
CVS history: (Expand)