psi4_4.0~beta5+dfsg-2+b1_i386.deb


Advertisement

Description

psi4 - Quantum Chemical Program Suite

Property Value
Distribution Debian 8 (Jessie)
Repository Debian Main i386
Package name psi4
Package version 4.0~beta5+dfsg
Package release 2+b1
Package architecture i386
Package type deb
Installed size 26.07 KB
Download size 5.70 MB
Official Mirror ftp.br.debian.org
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)
* Closed-shell Density-fitted Moeller-Plesset perturbation theory (DF-MP2)
* Unrestricted Moeller-Plesset perturbation theory (MP2)
* Orbital-Optimized MP2 theory (OMP2)
* Third order Moeller-Plesset perturbation theory (MP3)
* Orbital-Optimized MP3 theory (OMP3)
* Coupled-cluster singles doubles (CCSD)
* 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:
* Closed/open shell Moeller-Plesset perturbation theory (MP2)
* Spin-component scaled MP2 theory (SCS-MP2)
* Fourth order Moeller-Plesset perturbation theory (MP4)
* Density-fitted symmetry-adapted perturbation theory (DF-SAPT)
* Multireference configuration-interaction (MRCI)
* 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))
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

Alternatives

Package Version Architecture Repository
psi4_4.0~beta5+dfsg-2+b1_amd64.deb 4.0~beta5+dfsg amd64 Debian Main
psi4 - - -

Requires

Name Value
libblas.so.3 -
libblas3 -
libboost-filesystem1.55.0 -
libboost-python1.55.0 -
libboost-regex1.55.0 -
libboost-serialization1.55.0 -
libboost-system1.55.0 -
libboost-thread1.55.0 -
libc6 >= 2.3.6-6~
libgcc1 >= 1:4.1.1
libgfortran3 >= 4.3
libgomp1 >= 4.4
liblapack.so.3 -
liblapack3 -
libpython2.7 >= 2.7
libquadmath0 >= 4.6
libstdc++6 >= 4.6
psi4-data = 4.0~beta5+dfsg-2

Download

Type URL
Binary Package psi4_4.0~beta5+dfsg-2+b1_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/changelog.Debian.i386.gz
/usr/share/doc/psi4/copyright
/usr/share/doc/psi4/psi4rc.example

Changelog

2013-12-14 - Michael Banck <mbanck@debian.org>
psi4 (4.0~beta5+dfsg-2) unstable; urgency=low
* debian/rules (DEB_BUILD_MULTIARCH): New variable, populated from
dpkg-architecture.
* debian/rules (override_dh_auto_configure): Added --with-boost-libdir.
* debian/rules (override_dh_auto_install): Split up into
override_dh_auto_install-arch and override_dh_auto_install-indep (Closes:
#732044).
* debian/README.source: New file.
2013-11-03 - Michael Banck <mbanck@debian.org>
psi4 (4.0~beta5+dfsg-1) unstable; urgency=low
* Initial Upload of psi4, based on psi3 packaging.

See Also

Package Description
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
pstoedit_3.62-2+b1_i386.deb PostScript and PDF files to editable vector graphics converter
pstotext_1.9-6+b1_i386.deb Extract text from PostScript and PDF files
Advertisement
Advertisement