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Revision 1.3 / (download) - annotate - [select for diffs], Mon Apr 8 18:29:37 2013 UTC (7 years, 5 months ago) by asau
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
Diff to previous 1.2 (colored)
Revert pkglint-induced nonsense.
Revision 1.2 / (download) - annotate - [select for diffs], Sun Apr 7 20:49:32 2013 UTC (7 years, 5 months ago) by rodent
Changes since 1.1: +22 -26 lines
Diff to previous 1.1 (colored)
Edited DESCR in the case of: File too long (should be no more than 24 lines). Line too long (should be no more than 80 characters). Trailing empty lines. Trailing white-space. Trucated the long files as best as possible while preserving the most info contained in them.
Revision 184.108.40.206 / (download) - annotate - [select for diffs] (vendor branch), Sat Mar 16 12:43:26 2013 UTC (7 years, 6 months ago) by asau
CVS Tags: pkgsrc-base, pkgsrc-2013Q1-base, pkgsrc-2013Q1
Changes since 1.1: +0 -0 lines
Diff to previous 1.1 (colored)
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) 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.
Revision 1.1 / (download) - annotate - [select for diffs], Sat Mar 16 12:43:26 2013 UTC (7 years, 6 months ago) by asau
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