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Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
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Uploaders: Michael Banck <mbanck@debian.org>,
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Daniel Leidert (dale) <daniel.leidert@wgdd.de>
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Build-Depends: debhelper (>= 5), cdbs, dpatch, autotools-dev,
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autoconf, bison, flex, gfortran, libblas-dev, liblapack-dev
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Standards-Version: 3.8.3
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Build-Depends: debhelper (>= 8), texlive-latex-recommended, autotools-dev,
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autoconf, bison, flex, gfortran, libblas-dev, liblapack-dev, libint-dev
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Standards-Version: 3.9.3
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Homepage: http://www.psicode.org/
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Vcs-Browser: http://svn.debian.org/wsvn/debichem/
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Vcs-Svn: svn://svn.debian.org/svn/debichem/unstable/psicode/
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It can compute energies and gradients for the following methods:
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* Closed shell and general restricted open shell Hartree-Fock (RHF/ROHF)
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(including analytical hessians for RHF)
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* Closed shell Moeller-Plesset pertubation theory (MP2)
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* Complete active space SCF (CASSCF)
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* Coupled-cluster singles doubles (CCSD)
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* Coupled-cluster singles doubles with pertubative triples (CCSD(T))
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Additionally, it can compute energies for the following methods:
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* Unrestricted open shell Hartree-Fock (UHF)
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* Closed/open shell Moeller-Plesset pertubation theory (MP2)
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* Closed shell linear R12 Moeller-Plesset pertubation theory (MP2-R12)
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* Closed shell explicitly correlated MP2 theory (MP2-R12) and spin-component
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scaled MP2 theory (SCS-MP2)
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* Multireference configuration-interaction (MRCI)
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* Coupled-cluster singles doubles with pertubative triples (CCSD(T))
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* Second-order approximate coupled-cluster singles doubles (CC2)
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* Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
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* Multireference coupled-cluster singles doubles (MRCCSD)
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* Closed shell and general restricted open shell equation-of-motion coupled-
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cluster singles doubles (EOM-CCSD)
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Further features include:
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* Flexible, modular and customizable input format
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* Excited state calculations with the CC2, EOM-CCSD, CASSCF and MRCI methods
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* Excited state calculations with the CC2/CC3, EOM-CCSD, CASSCF, MRCI and
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* Internal coordinate geometry optimizer
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* Harmonic frequencies calculations
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* One-electron properties like dipole/quadrupole moments, natural orbitals,