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author | asau <asau@pkgsrc.org> | 2013-04-08 18:29:37 +0000 |
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committer | asau <asau@pkgsrc.org> | 2013-04-08 18:29:37 +0000 |
commit | 0a282957a8d1af1213b6f62d847d50b694ea2d8b (patch) | |
tree | 6ad31e0763e055c2d920bc01ada25ae898d27bd7 /biology | |
parent | 0246c868a9f4c37af30ef91012cd30f3b2098693 (diff) | |
download | pkgsrc-0a282957a8d1af1213b6f62d847d50b694ea2d8b.tar.gz |
Revert pkglint-induced nonsense.
Diffstat (limited to 'biology')
-rw-r--r-- | biology/mpqc/DESCR | 48 |
1 files changed, 26 insertions, 22 deletions
diff --git a/biology/mpqc/DESCR b/biology/mpqc/DESCR index 4482fa7fb38..d1dd84519d8 100644 --- a/biology/mpqc/DESCR +++ b/biology/mpqc/DESCR @@ -1,24 +1,28 @@ -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. +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: +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. + * 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. |