psi3 binary package in Ubuntu Precise i386

 PSI3 is an ab-initio quantum chemistry program. It is especially designed to
 accurately compute properties of small to medium molecules using highly
 correlated techniques.
 .
 It can compute energies and gradients for the following methods:
  * Closed shell and general restricted open shell Hartree-Fock (RHF/ROHF)
  * Complete active space SCF (CASSCF)
  * Coupled-cluster singles doubles (CCSD)
  * Coupled-cluster singles doubles with pertubative triples (CCSD(T))
    (only for unrestricted (UHF) reference wavefunctions)
 .
 Additionally, it can compute energies for the following methods:
  * Unrestricted open shell Hartree-Fock (UHF)
  * Closed/open shell Moeller-Plesset pertubation theory (MP2)
  * Closed shell linear R12 Moeller-Plesset pertubation theory (MP2-R12)
  * Multireference configuration-interaction (MRCI)
  * Coupled-cluster singles doubles with pertubative triples (CCSD(T))
  * Second-order approximate coupled-cluster singles doubles (CC2)
  * Closed shell and general restricted open shell equation-of-motion coupled-
    cluster singles doubles (EOM-CCSD)
 .
 Further features include:
  * Flexible, modular and customizable input format
  * Excited state calculations with the CC2, EOM-CCSD, CASSCF and MRCI methods
  * Internal coordinate geometry optimizer
  * Harmonic frequencies calculations
  * One-electron properties like dipole/quadrupole moments, natural orbitals,
    electrostatic potential, hyperfine coupling constants or spin density
  * Utilization of molecular point-group symmetry to increase efficiency

Publishing history

Date Status Target Pocket Component Section Priority Phased updates Version
  2011-10-13 14:45:10 UTC Published Ubuntu Precise i386 release universe science Optional 3.4.0-2build1
  • Published
  • Copied from ubuntu oneiric-release i386 in Primary Archive for Ubuntu

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