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authormaho <maho@FreeBSD.org>2004-03-19 17:32:49 +0800
committermaho <maho@FreeBSD.org>2004-03-19 17:32:49 +0800
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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.
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+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.
+
+WWW: http://www.psicode.org/