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authorMaho Nakata <maho@FreeBSD.org>2002-11-18 11:52:33 +0000
committerMaho Nakata <maho@FreeBSD.org>2002-11-18 11:52:33 +0000
commit4e1257f0083b99973f49e8e53c8aac76ae619f4f (patch)
tree97c8e349c3c5d43d5fddc88b4f3011e77078759d /science/mpqc/pkg-descr
parent5a75100778d96b4aa02b116af5b354a3c4e22db3 (diff)
Notes
Diffstat (limited to 'science/mpqc/pkg-descr')
-rw-r--r--science/mpqc/pkg-descr18
1 files changed, 10 insertions, 8 deletions
diff --git a/science/mpqc/pkg-descr b/science/mpqc/pkg-descr
index c3a29afa4e15..e66523eee0b3 100644
--- a/science/mpqc/pkg-descr
+++ b/science/mpqc/pkg-descr
@@ -6,17 +6,19 @@ massively parallel computers. Its design is object oriented, using the C++
programming language.
Capabilities
-
-Closed shell and general restricted open shell Hartree-Fock energies and
+o Closed shell and general restricted open shell Hartree-Fock energies and
gradients
-
-Second order open shell perturbation theory (OPT2[2]) and Z-averaged
+o 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
+o Second order closed shell Moller-Plesset perturbation theory energies and
gradients.
-
-Robust internal coordinate geometry optimizer that efficiently optimizes
+o Robust internal coordinate geometry optimizer that efficiently optimizes
molecules with many degrees of freedom.
+You can also validate your mpqc binaries when you employ other settings by:
+% make validate >& validate.log &
+(it may take few days, though)
+For details, please see file:///usr/local/share/doc/mpqc/hierarchy.html
+or http://aros.ca.sandia.gov/~cljanss/mpqc/html/ValidatingMPQC.html.
+
WWW: http://aros.ca.sandia.gov/~cljanss/mpqc/