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science : psi3
An electronic structure programs for high-accuracy computations
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. * Arbitrarily high angular momentum levels in integrals and derivative integrals. (Up to k-type functions have been tested.) * Coupled cluster methods including CCSD and CCSD(T) 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, and EOM-CCSD. * 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.
Version number : 3.2.3
Md5 : MD5 (psi3/psi-3.2.3.tar.bz2) = ccc3c88360a72b6edf5e30c713ee7668 SHA256 (psi3/psi-3.2.3.tar.bz2) = 539ce8ccb21cfe7c20884885b0d42051aecabaa51144de137905bc66d0928c6a SIZE (psi3/psi-3.2.3.tar.bz2) = 2088918 MD5 (psi3/installation.pdf) = 8e2609915a1a4abc40f890b209ab281b SHA256 (psi3/installation.pdf) = 1ddaf4e70559010d77ba53d4947b759ea5e761ad89591d71f4ca8564e2075a18 SIZE (psi3/installation.pdf) = 66683 MD5 (psi3/userman.pdf) = 1bff3c622550e228024046b2d9d100a6 SHA256 (psi3/userman.pdf) = 1dd4cedfbf607798344b7d6a066d17a962fe2c9c3438fc7920f52f087df3ba96 SIZE (psi3/userman.pdf) = 233311 MD5 (psi3/progman.pdf) = a4115d34c73c02d8c99ea0de4749f3e8 SHA256 (psi3/progman.pdf) = 1801db3c145cb5c8bca5b034df6f7436fb7cc970d64dd81166c8bc7d6067ec4f SIZE (psi3/progman.pdf) = 281565
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