Package: psi3
Source: psicode
Version: 3.4.0-6build2
Architecture: i386
Maintainer: Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
Original-Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Installed-Size: 29781
Depends: libblas3 | libblas.so.3, libc6 (>= 2.4), libgcc1 (>= 1:4.2), liblapack3 | liblapack.so.3, libstdc++6 (>= 5.2)
Section: science
Priority: optional
Homepage: http://www.psicode.org/
Description: Quantum Chemical Program Suite
 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)
    (including analytical hessians for RHF)
  * Closed shell Moeller-Plesset pertubation theory (MP2)
  * 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 explicitly correlated MP2 theory (MP2-R12) and spin-component
    scaled MP2 theory (SCS-MP2)
  * Multireference configuration-interaction (MRCI)
  * Coupled-cluster singles doubles with pertubative triples (CCSD(T))
  * Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
  * Multireference coupled-cluster singles doubles (MRCCSD)
  * 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/CC3, EOM-CCSD, CASSCF, MRCI and
    MRCCSD 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
