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psi3

Quantum Chemical Program Suite

Variants:
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

Homepage:
Package version:3.4.0-2
Architecture:sparc
Distribution:Debian
Filename:psi3_3.4.0-2_sparc.deb

/usr/share/doc/psi3/README

              PSI3: A Quantum Chemical Program Package
	      ========================================

PSI3 is a suite of ab initio quantum chemistry programs designed to compute
various molecular properties.  A few highlights of the package include:

   * Coupled cluster (CC) methods, including CCSD, CCSD(T), and CC3.  
   * Determinant-based configuration interaction (CI) methods, including
   
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/usr/share/man/man1/psi3.1.gz






























































Psi Release 3.2                                                 1






psi3(1)            PSI COMMANDS FOR UNIX USERS            psi3(1)



NAME
     psi3 − master execution driver for the PSI programs


DESCRIPTION
     The program psi3 reads your input deck, determines what type
     of calculation you are  trying  to  perform,  an
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/usr/share/doc/psi3/changelog.Debian.gz

psicode (3.4.0-2) unstable; urgency=low

  * debian/control (Standards-Version): Bumped to 3.8.3.
    (Build-Depends): Added autotools-dev to fix
    outdated-autotools-helper-file lintian warning.
    (Vcs-Svn): Fixed vcs-field-uses-not-recommended-uri-format.
  * debian/rules (install/psi3): Remove all manual pages except the one for
    the psi3 executable.
  * debian/README.source: Added to ma
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/usr/share/doc/psi3/TODO.Debian

TODO for psicode
----------------

$ lintian psicode_3.3.0-1_i386.changes
W: psi3: manpage-has-error
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/usr/share/doc/psi3/copyright

This package was debianized by Michael Banck <mbanck@debian.org> on
Fri,  6 May 2005 18:24:36 +0200.
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