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author | Maho Nakata <maho@FreeBSD.org> | 2002-11-18 11:52:33 +0000 |
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committer | Maho Nakata <maho@FreeBSD.org> | 2002-11-18 11:52:33 +0000 |
commit | 4e1257f0083b99973f49e8e53c8aac76ae619f4f (patch) | |
tree | 97c8e349c3c5d43d5fddc88b4f3011e77078759d /science/mpqc/pkg-descr | |
parent | 5a75100778d96b4aa02b116af5b354a3c4e22db3 (diff) |
Notes
Diffstat (limited to 'science/mpqc/pkg-descr')
-rw-r--r-- | science/mpqc/pkg-descr | 18 |
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/ |