psi3_3.4.0-5_i386.deb


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Description

psi3 - Quantum Chemical Program Suite

Property Value
Distribution Debian 8 (Jessie)
Repository Debian Main i386
Package name psi3
Package version 3.4.0
Package release 5
Package architecture i386
Package type deb
Installed size 16.17 KB
Download size 5.57 MB
Official Mirror ftp.br.debian.org
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

Package Version Architecture Repository
psi3_3.4.0-5_amd64.deb 3.4.0 amd64 Debian Main
psi3 - - -

Requires

Name Value
libatlas3-base -
libblas.so.3 -
libblas3 -
libc6 >= 2.3.6-6~
libgcc1 >= 1:4.1.1
libgfortran3 >= 4.3
liblapack.so.3 -
liblapack3 -
libquadmath0 >= 4.6
libstdc++6 >= 4.4.0

Download

Type URL
Binary Package psi3_3.4.0-5_i386.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

Path
/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

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.

See Also

Package Description
psi4-data_4.0~beta5+dfsg-2_all.deb Quantum Chemical Program Suite (data files)
psi4_4.0~beta5+dfsg-2+b1_i386.deb Quantum Chemical Program Suite
psi_0.15-2+b1_i386.deb Jabber client using Qt
psignifit_2.5.6-3_i386.deb Fitting and testing hypotheses about psychometric functions
psl_0.5.1-1_i386.deb Explore the Public Suffix List
pslib-dev_0.4.5-3+b2_i386.deb development files for pslib
pslib1_0.4.5-3+b2_i386.deb library to create PostScript files
pslist_1.3-2_i386.deb utility that controls a process and its descendants
psmisc_22.21-2_i386.deb utilities that use the proc file system
pspp_0.8.4-1_i386.deb Statistical analysis tool
pspresent_1.3-4_i386.deb fullscreen PostScript presentation tool
psrip_1.3-7_all.deb Extract images from PostScript files
pssh_2.3.1-1_all.deb Parallel versions of SSH-based tools
pst-utils_0.6.59-1_i386.deb tools for reading Microsoft Outlook PST files
pstack_1.3.1-1_i386.deb Display stack trace of a running process
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