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author | Yuri Victorovich <yuri@FreeBSD.org> | 2018-08-27 22:25:05 +0000 |
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committer | Yuri Victorovich <yuri@FreeBSD.org> | 2018-08-27 22:25:05 +0000 |
commit | 54ad110037dcc916aa6db87526105e1414c21222 (patch) | |
tree | 9a8dd8e2050d7d54400203520436ee183a5cc65a /science/mpqc | |
parent | 6d912bb442ebc29589bc04239a4aa4e94cd997d0 (diff) | |
download | ports-54ad110037dcc916aa6db87526105e1414c21222.tar.gz ports-54ad110037dcc916aa6db87526105e1414c21222.zip |
Notes
Diffstat (limited to 'science/mpqc')
-rw-r--r-- | science/mpqc/pkg-descr | 8 |
1 files changed, 4 insertions, 4 deletions
diff --git a/science/mpqc/pkg-descr b/science/mpqc/pkg-descr index 4ba2ee45411a..18f6fd37da91 100644 --- a/science/mpqc/pkg-descr +++ b/science/mpqc/pkg-descr @@ -1,6 +1,6 @@ MPQC is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time -independent Schrödinger equation. It runs on a wide range of architectures +independent Schrodinger 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. @@ -11,9 +11,9 @@ Capabilities functional theory energies and gradients. * Second order open shell perturbation theory (OPT2[2]) and Z-averaged perturbation theory (ZAPT2) energies. -* Second order closed shell Møller-Plesset perturbation theory energies and +* Second order closed shell Moller-Plesset perturbation theory energies and gradients. -* Second order Møller-Plesset perturbation theory including an R12/F12 +* 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 @@ -30,4 +30,4 @@ You can also validate your mpqc binaries when you employ other settings by: For details, please see file:///usr/local/share/doc/mpqc/hierarchy.html or http://www.mpqc.org/mpqc-html/mpqcval.html -WWW: http://www.mpqc.org/ +WWW: https://www.mpqc.org/ |