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author | rodent <rodent@pkgsrc.org> | 2013-04-07 20:49:31 +0000 |
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committer | rodent <rodent@pkgsrc.org> | 2013-04-07 20:49:31 +0000 |
commit | 56d0e89eec7a65cd783aaecd29fefde7b20f7a96 (patch) | |
tree | 79de035a23bbb285c8713b492fa4fa499634f7f8 /biology | |
parent | 836f824b7f7339847cc2cb57f6c10401a6122132 (diff) | |
download | pkgsrc-56d0e89eec7a65cd783aaecd29fefde7b20f7a96.tar.gz |
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.
Diffstat (limited to 'biology')
-rw-r--r-- | biology/mpqc/DESCR | 48 |
1 files changed, 22 insertions, 26 deletions
diff --git a/biology/mpqc/DESCR b/biology/mpqc/DESCR index d1dd84519d8..4482fa7fb38 100644 --- a/biology/mpqc/DESCR +++ b/biology/mpqc/DESCR @@ -1,28 +1,24 @@ -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. |