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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.
22 lines
1.1 KiB
Plaintext
22 lines
1.1 KiB
Plaintext
The PSI3 suite of quantum chemical programs is designed for efficient,
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high-accuracy calculations of properties of small to medium-sized molecules.
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The package's current capabilities include a variety of Hartree-Fock,
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coupled cluster, complete-active-space self-consistent-field, and
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multi-reference configuration interaction models. Molecular point-group
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symmetry is utilized throughout to maximize efficiency.
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* Arbitrarily high angular momentum levels in integrals
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and derivative integrals. (Up to k-type functions have been tested.)
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* Coupled cluster methods including CCSD and CCSD(T) with
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RHF, ROHF, UHF, and Brueckner orbitals.
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* Determinant-based CI including CASSCF, RAS-CI, and Full CI.
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* Multithreaded integral-direct SCF, MP2, and MP2-R12.
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* Excited state methods: CIS, CIS(D), RPA, and EOM-CCSD.
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* Analytic energy gradients for CCSD with RHF, ROHF, and UHF orbitals.
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* Coupled cluster linear response methods for static and
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dynamic polarizabilities and optical rotation.
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* Diagonal Born-Oppenheimer correction (DBOC) for
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RHF, ROHF, UHF, and CI wave functions.
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WWW: http://www.psicode.org/
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