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OS: Linux, Mac, ...

License: Freeware

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. The latest version of the code, PSI 3.4, rests upon a completely rewritten infrastructure relative to previous versions of the package. Non-standard computations are possible using a customizable input format.

Package highlights include:

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.