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author | maho <maho@FreeBSD.org> | 2004-03-19 17:32:49 +0800 |
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committer | maho <maho@FreeBSD.org> | 2004-03-19 17:32:49 +0800 |
commit | 0080c510af28acdc53e69968f619948401862d5b (patch) | |
tree | 4dc9076002f497108f83ba9f42a29b4057c85aa7 /science/psi3/pkg-descr | |
parent | 94181782ecd900a5b4d80c15fbc2e44522c27d32 (diff) | |
download | freebsd-ports-gnome-0080c510af28acdc53e69968f619948401862d5b.tar.gz freebsd-ports-gnome-0080c510af28acdc53e69968f619948401862d5b.tar.zst freebsd-ports-gnome-0080c510af28acdc53e69968f619948401862d5b.zip |
The PSI3 suite of quantum chemical programs is designed for efficient,
high-accuracy calculations of properties of small to medium-sized molecules.
The package's current capabilities include a variety of Hartree-Fock,
coupled cluster, complete-active-space self-consistent-field,
and multi-reference configuration interaction models.
Molecular point-group symmetry is utilized throughout to maximize efficiency.
Diffstat (limited to 'science/psi3/pkg-descr')
-rw-r--r-- | science/psi3/pkg-descr | 21 |
1 files changed, 21 insertions, 0 deletions
diff --git a/science/psi3/pkg-descr b/science/psi3/pkg-descr new file mode 100644 index 000000000000..da9cce6ea8d2 --- /dev/null +++ b/science/psi3/pkg-descr @@ -0,0 +1,21 @@ +The PSI3 suite of quantum chemical programs is designed for efficient, +high-accuracy calculations of properties of small to medium-sized molecules. +The package's current capabilities include a variety of Hartree-Fock, +coupled cluster, complete-active-space self-consistent-field, and +multi-reference configuration interaction models. Molecular point-group +symmetry is utilized throughout to maximize efficiency. + + * Arbitrarily high angular momentum levels in integrals + and derivative integrals. (Up to k-type functions have been tested.) + * Coupled cluster methods including CCSD and CCSD(T) with + RHF, ROHF, UHF, and Brueckner orbitals. + * Determinant-based CI including CASSCF, RAS-CI, and Full CI. + * Multithreaded integral-direct SCF, MP2, and MP2-R12. + * Excited state methods: CIS, CIS(D), RPA, and EOM-CCSD. + * Analytic energy gradients for CCSD with RHF, ROHF, and UHF orbitals. + * Coupled cluster linear response methods for static and + dynamic polarizabilities and optical rotation. + * Diagonal Born-Oppenheimer correction (DBOC) for + RHF, ROHF, UHF, and CI wave functions. + +WWW: http://www.psicode.org/ |