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Package: psi3 (3.4.0-2)

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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

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Download psi3

Download for all available architectures
Architecture Package Size Installed Size Files
amd64 7,795.0 kB25,392.0 kB [list of files]
armel 8,670.1 kB24,540.0 kB [list of files]
i386 6,482.7 kB20,212.0 kB [list of files]
ia64 11,925.9 kB41,132.0 kB [list of files]
kfreebsd-amd64 7,786.8 kB25,712.0 kB [list of files]
kfreebsd-i386 6,491.8 kB20,584.0 kB [list of files]
mips 7,736.2 kB25,104.0 kB [list of files]
mipsel 7,687.7 kB25,104.0 kB [list of files]
powerpc 7,506.7 kB19,888.0 kB [list of files]
s390 6,652.0 kB18,368.0 kB [list of files]
sparc 6,796.2 kB19,624.0 kB [list of files]