PSI3 Calculate properties of small to medium-sized molecules
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calculate calculation molecule molecule calculation molecule analysis chemistry calculation

PSI3 Description

Calculate properties of small to medium-sized molecules 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. What's New in This Release: · IF FREEZE_CORE is set, freeze 1s orbitals in Li and Be.

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