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authorasau <asau@pkgsrc.org>2013-04-08 18:29:37 +0000
committerasau <asau@pkgsrc.org>2013-04-08 18:29:37 +0000
commit0a282957a8d1af1213b6f62d847d50b694ea2d8b (patch)
tree6ad31e0763e055c2d920bc01ada25ae898d27bd7 /biology
parent0246c868a9f4c37af30ef91012cd30f3b2098693 (diff)
downloadpkgsrc-0a282957a8d1af1213b6f62d847d50b694ea2d8b.tar.gz
Revert pkglint-induced nonsense.
Diffstat (limited to 'biology')
-rw-r--r--biology/mpqc/DESCR48
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.