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PSI3
Details
| Size: | 4.06 MB |
| Last Update: | 2008-02-03 12:01:13 |
| Version: | 3.3.0 |
| OS Support: | 4.06 MB |
| License/Program Type: | GPL |
| Publisher: | The PSI3 Team |
| Price: | $0.00 |
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, complete-active-space self-consistent-field, coupled
cluster, and multi-reference configuration interaction models.
Molecular point-group symmetry is utilized throughout to
maximize efficiency. The latest version of the code rests upon a
completely rewritten infrastructure relative to previous versions
of the package. Non-standard computations are possible using a
customizable input format.
Here are some key features of "PSI3":
· Arbitrarily high angular momentum levels in integrals
and derivative integrals. (Up to m-type functions have been
tested.)
· Coupled cluster methods including CC2, CCSD, CCSD(T),
and CC3 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, EOM-CCSD, and
CC3.
· 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.
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PSI3 Version History
| Product | Date Added |
|---|---|
| PSI3 3.3.0 | 2008-02-03 12:01:13 |
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