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File: [cvs.NetBSD.org] / pkgsrc / biology / mpqc / DESCR (download)

Revision 1.3, Mon Apr 8 18:29:37 2013 UTC (7 years, 5 months ago) by asau
Branch: MAIN
CVS Tags: pkgsrc-2020Q2-base, pkgsrc-2020Q2, pkgsrc-2020Q1-base, pkgsrc-2020Q1, pkgsrc-2019Q4-base, pkgsrc-2019Q4, pkgsrc-2019Q3-base, pkgsrc-2019Q3, pkgsrc-2019Q2-base, pkgsrc-2019Q2, pkgsrc-2019Q1-base, pkgsrc-2019Q1, pkgsrc-2018Q4-base, pkgsrc-2018Q4, pkgsrc-2018Q3-base, pkgsrc-2018Q3, pkgsrc-2018Q2-base, pkgsrc-2018Q2, pkgsrc-2018Q1-base, pkgsrc-2018Q1, pkgsrc-2017Q4-base, pkgsrc-2017Q4, pkgsrc-2017Q3-base, pkgsrc-2017Q3, pkgsrc-2017Q2-base, pkgsrc-2017Q2, pkgsrc-2017Q1-base, pkgsrc-2017Q1, pkgsrc-2016Q4-base, pkgsrc-2016Q4, pkgsrc-2016Q3-base, pkgsrc-2016Q3, pkgsrc-2016Q2-base, pkgsrc-2016Q2, pkgsrc-2016Q1-base, pkgsrc-2016Q1, pkgsrc-2015Q4-base, pkgsrc-2015Q4, pkgsrc-2015Q3-base, pkgsrc-2015Q3, pkgsrc-2015Q2-base, pkgsrc-2015Q2, pkgsrc-2015Q1-base, pkgsrc-2015Q1, pkgsrc-2014Q4-base, pkgsrc-2014Q4, pkgsrc-2014Q3-base, pkgsrc-2014Q3, pkgsrc-2014Q2-base, pkgsrc-2014Q2, pkgsrc-2014Q1-base, pkgsrc-2014Q1, pkgsrc-2013Q4-base, pkgsrc-2013Q4, pkgsrc-2013Q3-base, pkgsrc-2013Q3, pkgsrc-2013Q2-base, pkgsrc-2013Q2, HEAD
Changes since 1.2: +26 -22 lines

Revert pkglint-induced nonsense.

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.