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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
Description:

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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