psi4_1.0-1_i386.deb


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Description

psi4 - Quantum Chemical Program Suite

Property Value
Distribution Ubuntu 17.10 (Artful Aardvark)
Repository Ubuntu Universe i386
Package name psi4
Package version 1.0
Package release 1
Package architecture i386
Package type deb
Installed size 27.56 KB
Download size 6.43 MB
Official Mirror archive.ubuntu.com
PSI4 is an ab-initio quantum chemistry program.  It is especially designed to
accurately compute properties of small to medium molecules using highly
correlated techniques. PSI4 is the parallelized successor of PSI3 and includes
many state-of-the-art theoretical methods.
It can compute energies and gradients for the following methods:
* Restricted, unrestricted and general restricted open shell Hartree-Fock
(RHF/ROHF)
* Restricted, unrestricted and general restricted open shell
Densitry-Functional Theory, including density-fitting (DF-DFT)
* Density Cumulant Functional Theory (DCFT)
* Density-fitted Moeller-Plesset perturbation theory (DF-MP2)
* Density-fitted Orbital-Optimized MP2 theory (DF-OMP2)
* Third order Moeller-Plesset perturbation theory (MP3)
* Orbital-Optimized MP3 theory (OMP3)
* Coupled-cluster singles doubles (CCSD)
* Density-fitted coupled-cluster singles doubles (DF-CCSD)
(only for restricted (RHF) reference wavefunctions)
* Coupled-cluster singles doubles with perturbative triples (CCSD(T))
(only for unrestricted (UHF) reference wavefunctions)
* Equation-of-motion coupled-cluster singles doubles (EOM-CCSD)
Additionally, it can compute energies for the following methods:
* Spin-component scaled MP2 theory (SCS-MP2)
* Fourth order Moeller-Plesset perturbation theory (MP4)
* Density-fitted symmetry-adapted perturbation theory (DF-SAPT)
* Density-fitted complete active space SCF (DF-CASSCF)
* Configuration-interaction singles doubles (CISD)
* Full configuration-interaction (FCI)
* Closed-shell Density-fitted coupled-cluster singles doubles (DF-CCSD)
* Closed-shell Density-fitted Coupled-cluster singles doubles with
perturbative triples (DF-CCSD(T))
* Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
* Mukherjee Multireference coupled-cluster singles doubles theory (mk-MRCCSD)
* Mukherjee Multireference coupled-cluster singles doubles with perturbative
triples theory (mk-MRCCSD(T))
* Second order algebraic-diagrammatic construction theory (ADC(2))
* Quadratic configuration interaction singles doubles (QCISD)
* Quadratic configuration interaction singles doubles with perturbative
triples (QCISD(T))
* Density Matrix Renormalization Group SCF (DMRG-SCF), CASPT2 (DMRG-CASPT2)
and CI (DMRG-CI)
Further features include:
* Flexible, modular and customizable input format via python
* Excited state calculations with the EOM-CC2/CC3, EOM-CCSD, ADC(2), MRCI and
mk-MRCC methods
* Utilization of molecular point-group symmetry to increase efficiency
* Internal coordinate geometry optimizer
* Harmonic frequencies calculations (via finite differences)
* Potential surface scans
* Counterpoise correction
* One-electron properties like dipole/quadrupole moments, transition dipole
moments, natural orbitals occupations or electrostatic potential
* Composite methods like complete basis set extrapolation or G2/G3
* Scalar-relativistic corrections via two-component approach (X2C)

Alternatives

Package Version Architecture Repository
psi4_1.0-1_amd64.deb 1.0 amd64 Ubuntu Universe
psi4 - - -

Requires

Name Value
libblas.so.3 -
libblas3 -
libc6 >= 2.4
libchemps2-2 >= 1.7.1
libgcc1 >= 1:4.2
libgomp1 >= 4.9
libint1 -
liblapack.so.3 -
liblapack3 -
libpython2.7 >= 2.7
libstdc++6 >= 5.2
psi4-data = 1:1.0-1

Download

Type URL
Binary Package psi4_1.0-1_i386.deb
Source Package psi4

Install Howto

  1. Update the package index:
    # sudo apt-get update
  2. Install psi4 deb package:
    # sudo apt-get install psi4

Files

Path
/usr/bin/psi4
/usr/share/doc/psi4/TODO.Debian
/usr/share/doc/psi4/changelog.Debian.gz
/usr/share/doc/psi4/copyright
/usr/share/doc/psi4/psi4rc.example

Changelog

2016-09-23 - Michael Banck <mbanck@debian.org>
psi4 (1:1.0-1) unstable; urgency=medium
* New upstream stable release.  Changes since beta5 include:
+ CASSCF and DF-CASSCF energies.
+ DF-CCSD gradients
+ DF/CD-orbital optimized MP2
+ X2C scalar relativistic corrections
* debian/patches/psi4rc-changes.patch: Removed, no longer needed. 
* debian/patches/chemps_1_7_support.patch: Likewise.
* debian/patches/relax_dmrg_caspt2_test.patch: Refreshed.
* debian/patches/default_data_directory.patch: Likewise.
2016-07-06 - Graham Inggs <ginggs@debian.org>
psi4 (1:1.0~rc-3) unstable; urgency=medium
* debian.rules: Disable automatically enabled build options,
fixes FTBFS in Ubuntu. (Closes: #827769)
* debian/patches/fix-cloud_sptheme-sphinx1.4.patch: New patch,
fix building documentation with Sphinx 1.4, see #829230.
2016-05-29 - Michael Banck <mbanck@debian.org>
psi4 (1:1.0~rc-2) unstable; urgency=medium
* debian/rules (dh_override_auto_test): Set CTEST_OUTPUT_ON_FAILURE=TRUE.
2016-05-28 - Michael Banck <mbanck@debian.org>
psi4 (1:1.0~rc-1) unstable; urgency=medium
* New upstream release candidate.
* debian/patches/git_version_fix.patch: Removed, no longer needed.
* debian/patches/gcc5_compile_error.patch: Likeweise.
* debian/patches/fix-deprecated-perl-defined.patch: Likewise.
* debian/control (Description): Update capabilities.
* debian/patches/chemps_1_7_support.patch: New patch, adds support for
version 1.7 of chemps2.
* debian/patches/system_libint.patch: Refreshed and updated.
* debian/rules (override_dh_auto_install): Update list of samples.
* debian/control (Build-Depends): Removed libgsl-dev.
* debian/patches/default_data_directory.patch: New patch, reverts the data
directory to `/usr/share/psi', from `/usr/share/psi4'.
* debian/patches/relax_dmrg_caspt2_test.patch: New patch, makes the
dmrg-caspt2-n2 testcase take less time.
2016-01-12 - Graham Inggs <ginggs@debian.org>
psi4 (1:0.3-5) unstable; urgency=medium
* Fix FTBFS with perl 5.22, thanks gregor herrmann. (Closes: #810017)
* Update debian/watch, remove debian/get-orig-source.sh and
debian/README.source since upstream moved to GitHub.
* Update debian/copyright: remove one unnecessary item, add two items,
fix license short names to make Lintian happy.
* Add debian/clean to fix FTBFSx2.
2015-12-17 - Graham Inggs <ginggs@debian.org>
psi4 (1:0.3-4) unstable; urgency=medium
* Update build dependencies for GSL 2, change libgsl0-dev to libgsl-dev,
thanks Bas Couwenberg. (Closes: #807236)
* Add myself to uploaders.
2015-10-01 - Michael Banck <mbanck@debian.org>
psi4 (1:0.3-3) unstable; urgency=medium
* debian/rules (override_dh_auto_build): Fix building of manual.
* debian/patches/system_libint.patch: New patch, skips building of the
internal libint and uses the system-provided one.
* debian/control (Build-Depends): Added libint-dev.
* debian/rules (override_dh_auto_configure): Add -DEXPLICIT_LIBS option.
* debian/rules (override_dh_auto_install): Create example directory at start
and install example data under debian/tmp.
* debian/rules (override_dh_auto_install): Fix installation of HTML
documentation.
* debian/psi4.install: Install example psi4rc. 
* debian/psi4-data.install: Install HTML documentation and example inputs.
* debian/psi4-data.links: Removed.
2015-09-23 - Michael Banck <mbanck@debian.org>
psi4 (1:0.3-2) unstable; urgency=medium
* debian/patches/gcc5_compile_error.patch: New patch, fixes compile errors
with g++-5 on various architectures, taken from upstream commit de1fc3ed.
* debian/rules (override_dh_auto_install-arch,
* override_dh_auto_install-indep): Combine both into override_dh_auto_install
again, to fix Arch:all building.
* debian/rules (override_dh_auto_install): Remove all byte-compiled python
files from python data directory.

See Also

Package Description
psi_0.15-4_i386.deb Jabber client using Qt
psignifit_2.5.6-3.1_i386.deb Fitting and testing hypotheses about psychometric functions
psk31lx_2.1-1build1_i386.deb PSK31 terminal application with text-based user interface
psl-make-dafsa_0.18.0-2_all.deb Create a binary DAFSA from a Public Suffix List
psl_0.18.0-2_i386.deb Explore the Public Suffix List
pslib-dev_0.4.5-3.1build1_i386.deb development files for pslib
pslib1_0.4.5-3.1build1_i386.deb library to create PostScript files
pslist_1.3.1-2_all.deb utility that controls a process and its descendants
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_0.6.59-1ubuntu1_i386.deb tools for reading Microsoft Outlook PST files
pstack_1.3.1-1_i386.deb Display stack trace of a running process
pstoedit_3.70-5_i386.deb PostScript and PDF files to editable vector graphics converter
pstotext_1.9-6_i386.deb Extract text from PostScript and PDF files
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