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authorrodent <rodent@pkgsrc.org>2013-04-07 20:49:31 +0000
committerrodent <rodent@pkgsrc.org>2013-04-07 20:49:31 +0000
commit56d0e89eec7a65cd783aaecd29fefde7b20f7a96 (patch)
tree79de035a23bbb285c8713b492fa4fa499634f7f8 /biology
parent836f824b7f7339847cc2cb57f6c10401a6122132 (diff)
downloadpkgsrc-56d0e89eec7a65cd783aaecd29fefde7b20f7a96.tar.gz
Edited DESCR in the case of:
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-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.