Source: psicode Section: science Priority: optional Maintainer: Debichem Team Uploaders: Michael Banck Build-Depends: autotools-dev (>> 20100122.1~), byacc, debhelper (>> 8), dh-autoreconf, flex, gfortran, libblas-dev, libint-dev, liblapack-dev, texlive-latex-recommended Standards-Version: 3.9.4 Homepage: http://www.psicode.org/ Vcs-Browser: http://anonscm.debian.org/viewvc/debichem/unstable/psicode/ Vcs-Svn: svn://anonscm.debian.org/debichem/unstable/psicode/ Package: psi3 Architecture: any Depends: ${misc:Depends}, ${shlibs:Depends} 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 Package: libpsi3-dev Architecture: any Section: libdevel Depends: ${misc:Depends}, ${shlibs:Depends} Description: Quantum Chemical Program Suite (Development Libraries) 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. . This package contains the static libraries and header files.