Psi3: Difference between revisions
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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. |
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 |
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) |
--[[User:DavidSherrill|CDS]] 12:59, 3 Jun 2005 (UTC) |
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Revision as of 14:06, 3 June 2005
PSI3 is the latest release of the PSI quantum chemistry program package. PSI3 is released free under the GPL. It performs high-accuracy quantum computations on small to medium-sized molecules.
PSI3's current capabilities include Hartree-Fock, coupled cluster, complete-active-space 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 wavefunctions.
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).
--CDS 12:59, 3 Jun 2005 (UTC)
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