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#REDIRECT [[PSI (computational chemistry)]] |
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'''PSI3''' is the latest release of the PSI [[quantum chemistry]] program package. PSI3 is released [[free software|free]] under the [[GPL]]. It performs high-accuracy quantum computations on small to medium-sized [[molecule]]s. |
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PSI3's current capabilities include [[Hartree-Fock]], [[coupled cluster]], [[CASSCF|complete-active-space]] [[Self-consistent field method|self-consistent-field]], and multi-reference [[configuration interaction]] methods. Several methods are available for computing excited electronic states, including [[configuration interaction singles]] (CIS), the random phase approximation (RPA), and equation-of-motion coupled cluster (EOM-CCSD). PSI3 also includes the explicitly-correlated MP2-R12 method and the ability to compute the [[Born-Oppenheimer diagonal correction]] using [[configuration interaction]] [[wavefunction]]s. |
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The PSI package originated in the research group of H. F. Schaefer ([[University of Georgia]]). Primary development is currently conducted by Daniel Crawford ([[Virginia Tech]]), David Sherrill ([[Georgia Tech]]), Edward Valeev ([[Georgia Tech]]), and Rollin King ([[Bethel University]]). |
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--[[User:DavidSherrill|CDS]] 12:59, 3 Jun 2005 (UTC) |
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==External links== |
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*[http://www.psicode.org/ PSI3 homepage] |
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{{chem-stub}} |
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Latest revision as of 07:12, 26 December 2005
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