Package: psi3 (3.4.0-2)

[ Source: psicode  ]

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)
 * 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

Tags: Field: Chemistry, Physics, Implemented in: Fortran, Role: Program

Other Packages Related to psi3

• dep: libblas3gf

  Basic Linear Algebra Reference implementations, shared library

  or libblas.so.3gf

  virtual package provided by libatlas3gf-base, libblas3gf

  or libatlas3gf-base

  Автоматично налаштовуване ПЗ з лінійної алгебри (ATLAS), загальні колективні файли

• dep: libc6 (>= 2.4)

  Вбудовуванні бібліотеки GNU Сі — спільні бібліотеки
  also a virtual package provided by libc6-udeb

• dep: libgcc1 (>= 1:4.1.1)

  Допоміжна бібліотека GCC

• dep: libgfortran3 (>= 4.3)

  Виконавча бібліотека для застосунків GNU Fortran

• dep: liblapack3gf

  library of linear algebra routines 3 - shared version

  or liblapack.so.3gf

  virtual package provided by libatlas3gf-base, liblapack3gf

  or libatlas3gf-base

  Автоматично налаштовуване ПЗ з лінійної алгебри (ATLAS), загальні колективні файли

• dep: libstdc++6 (>= 4.2.1)

  Стандартна бібліотека C++ GNU, версії 3

Download psi3

Download for all available architectures

Architecture	Package Size	Installed Size	Files
powerpc	7,506.7 kB	19,888.0 kB	[list of files]