psi3_3.4.0-6_amd64.deb


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Description

psi3 - Quantum Chemical Program Suite

Distribution: Ubuntu 16.04 LTS (Xenial Xerus)
Repository: Ubuntu Universe amd64
Package name: psi3
Package version: 3.4.0
Package release: 6
Package architecture: amd64
Package type: deb
Installed size: 18.36 KB
Download size: 3.71 MB
Official Mirror: archive.ubuntu.com
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

Alternatives

    Download

    Binary package: psi3_3.4.0-6_amd64.deb
    Source package: psicode

    Install Howto

    1. Update the package index:
      # sudo apt-get update
    2. Install psi3 deb package:
      # sudo apt-get install psi3

    Files

    • /usr/bin/psi3
    • /usr/lib/psi/ccdensity
    • /usr/lib/psi/ccenergy
    • /usr/lib/psi/cceom
    • /usr/lib/psi/cchbar
    • /usr/lib/psi/cclambda
    • /usr/lib/psi/ccresponse
    • /usr/lib/psi/ccsort
    • /usr/lib/psi/cctriples
    • /usr/lib/psi/cints
    • /usr/lib/psi/cis
    • /usr/lib/psi/clag
    • /usr/lib/psi/cphf
    • /usr/lib/psi/cscf
    • /usr/lib/psi/dboc
    • /usr/lib/psi/detcas
    • /usr/lib/psi/detcasman
    • /usr/lib/psi/detci
    • /usr/lib/psi/extrema
    • /usr/lib/psi/geom
    • /usr/lib/psi/input
    • /usr/lib/psi/intder
    • /usr/lib/psi/localize
    • /usr/lib/psi/mcscf
    • /usr/lib/psi/mocube
    • /usr/lib/psi/mp2
    • /usr/lib/psi/mp2r12
    • /usr/lib/psi/nonbonded
    • /usr/lib/psi/oeprop
    • /usr/lib/psi/optking
    • /usr/lib/psi/psi2molden
    • /usr/lib/psi/psiclean
    • /usr/lib/psi/psimrcc
    • /usr/lib/psi/response
    • /usr/lib/psi/stable
    • /usr/lib/psi/tocprint
    • /usr/lib/psi/transqt
    • /usr/lib/psi/transqt2
    • /usr/share/doc-base/psi3
    • /usr/share/doc/psi3/README
    • /usr/share/doc/psi3/changelog.Debian.gz
    • /usr/share/doc/psi3/cints.html
    • /usr/share/doc/psi3/copyright
    • /usr/share/doc/psi3/libdpd.html
    • /usr/share/doc/psi3/libpsio.html
    • /usr/share/doc/psi3/psirc.example
    • /usr/share/doc/psi3/userman.ps.gz
    • /usr/share/doc/psi3/CINTS/commandline.html
    • /usr/share/doc/psi3/CINTS/compile.html
    • /usr/share/doc/psi3/CINTS/description.html
    • /usr/share/doc/psi3/CINTS/examples.html
    • /usr/share/doc/psi3/CINTS/home.html
    • /usr/share/doc/psi3/CINTS/keywords.html
    • /usr/share/doc/psi3/CINTS/references.html
    • /usr/share/doc/psi3/CINTS/toc.html
    • /usr/share/doc/psi3/examples/casscf-sp.dat
    • /usr/share/doc/psi3/examples/cc1.dat
    • /usr/share/doc/psi3/examples/cisd-sp.dat
    • /usr/share/doc/psi3/examples/dboc-rhf1.dat
    • /usr/share/doc/psi3/examples/mp2-direct-sp.dat
    • /usr/share/doc/psi3/examples/mp2-opt.dat
    • /usr/share/doc/psi3/examples/mp2-scs.dat
    • /usr/share/doc/psi3/examples/mp2r12-sp1.dat
    • /usr/share/doc/psi3/examples/rhf-lindep1.dat
    • /usr/share/doc/psi3/examples/rhf-oeprop.dat
    • /usr/share/doc/psi3/examples/rhf-stab.dat
    • /usr/share/doc/psi3/examples/scf-freq.dat
    • /usr/share/doc/psi3/examples/scf-opt.dat
    • /usr/share/doc/psi3/examples/scf-polar.dat
    • /usr/share/doc/psi3/txt/libiwl.txt.gz
    • /usr/share/man/man1/ccenergy.1.gz
    • /usr/share/man/man1/cceom.1.gz
    • /usr/share/man/man1/cints.1.gz
    • /usr/share/man/man1/clag.1.gz
    • /usr/share/man/man1/cscf.1.gz
    • /usr/share/man/man1/dboc.1.gz
    • /usr/share/man/man1/detcas.1.gz
    • /usr/share/man/man1/detcasman.1.gz
    • /usr/share/man/man1/detci.1.gz
    • /usr/share/man/man1/geom.1.gz
    • /usr/share/man/man1/input.1.gz
    • /usr/share/man/man1/mocube.1.gz
    • /usr/share/man/man1/mp2.1.gz
    • /usr/share/man/man1/mp2r12.1.gz
    • /usr/share/man/man1/oeprop.1.gz
    • /usr/share/man/man1/optking.1.gz
    • /usr/share/man/man1/psi3.1.gz
    • /usr/share/man/man1/psiclean.1.gz
    • /usr/share/man/man1/stable.1.gz
    • /usr/share/man/man1/tocprint.1.gz
    • /usr/share/man/man1/transqt.1.gz
    • /usr/share/psi/pbasis.dat
    • /usr/share/psi/psi.dat

    Changelog

    2015-09-12 - Michael Banck <mbanck@debian.org> psicode (3.4.0-6) unstable; urgency=medium * debian/patches/13_713570_gcc-4.8_ftbfs.patch: New patch, addresses a build error with gcc-4.8 (see #713570). * debian/control (libpsi3-dev): New package. * debian/psi3.install: New file. * debian/libpsi3-dev: Likewise. * debian/rules (override_dh_auto_install): Adjusted.

    2013-08-07 - Debichem Team <debichem-devel@lists.alioth.debian.org> psicode (3.4.0-5) unstable; urgency=low [ Michael Banck ] * debian/patches/11_testsuite.patch: New patch, adds CCSD(T)/CASSCF geometry optimizations with analytical gradients and CC2/EOM-CCSD/MRCC energies to quicktests. Further, do not exit immediately if one test fails. * debian/patches/12_613088_fix_manpage.patch: New patch, removes the mangling of the main psi3 manpage with macros (closes: #613088). * debian/upstream: Removed WIREs article for now as it is specfic to PSI4. * debian/rules (override_dh_auto_test): Only run testsuite if DEB_BUILD_OPTIONS does not contain `nocheck', as per policy. * debian/psirc.example: New file, contains an example ~/.psirc. * debian/rules (override_dh_auto_install): Install it. [ Daniel Leidert ] * debian/compat: Increased level to 7. * debian/control (Uploaders): Removed myself. (Standards-Version): Bumped to 3.9.4. (Build-Depends): Added required version for autotools-dev addon. Replaced bison by byacc (closes: #713570). (Vcs-Browser, Vcs-Svn): Fixed vcs-field-not-canonical. (DM-Upload-Allowed): Dropped. * debian/dirs: Renamed to debian/psi3.dirs. * debian/docs: Renamed to debian/psi3.docs. Added user manual. * debian/psi3.doc-base: Added. * debian/rules: Use variables instead of commands (e.g. MAKE, RM). Call the autotools_dev addon. (override_dh_auto_test): Removed the nofilter check. dh will do this. * debian/upstream: Added. * debian/README.source: Dropped obsolete file. * debian/TODO: Dropped. * debian/patches/*.patch: Added header tags. * debian/patches/13_parallel-make.patch: Added. - Try to improve the compilation process of flex/byacc related stuff. * debian/patches/14_fix_typos.patch: Added. - Fix spelling errors. * debian/patches/series: Adjusted.

    2013-04-08 - Michael Banck <mbanck@debian.org> psicode (3.4.0-4) unstable; urgency=high * debian/patches/07_464867_move_executables.patch: Only append /usr/lib/psi to $PATH if it is not already present (closes: #641470).

    2012-03-29 - Michael Banck <mbanck@debian.org> psicode (3.4.0-3) unstable; urgency=low * debian/control: Add CC3, MRCCSD and SCS-MP2 energies, RHF hessian and closed-shell MP2 gradient to features, clarify that MP2-R12 is an explicitly correlated method. * debian/patches/09_system_libint.dpatch: New patch, modifies the build system to use the system libint and not compile and link in the shipped libint codes. * debian/control (Build-Depends): Added libint-dev. * debian/rules (DEB_MAKE_CHECK_TARGET): Run quicktests target to invoke the test suite. * debian/rules: Rewritten for dh. * debian/control (Build-Depends): Bumped debhelper version to 8, removed cdbs and dpatch. * debian/patches: Moved to source version 3.0 (quilt). * debian/source/format: New file. * debian/rules (override_dh_auto_install): Install some test suite input files as examples. * debian/dirs: Added examples directory. * debian/TODO: Updated. * debian/control (Standards-Version): Bumped to 3.9.3. * debian/rules (override_dh_auto_test): Do not abort build on test suite failure. * debian/rules (override_dh_auto_build): New rule, build the user manual in addition to the main code. * debian/control (Build-Depends): Added texlive-latex-recommended. * debian/patches/10_makerules_doc.patch: New patch, build the postscript file by default and deletes some more generated files on realclean. * debian/rules (override_dh_auto_install): Install postscript user manual into documentation directory.

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