psi4_1.1-5_i386.deb


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Description

psi4 - Quantum Chemical Program Suite

Property Value
Distribution Ubuntu 18.04 LTS (Bionic Beaver)
Repository Ubuntu Universe i386
Package filename psi4_1.1-5_i386.deb
Package name psi4
Package version 1.1
Package release 5
Package architecture i386
Package type deb
Category universe/science
Homepage http://www.psicode.org/
License -
Maintainer Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
Download size 6.42 MB
Installed size 29.11 MB
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, gradients and hessians for the following methods:
* Restricted Hartree-Fock (RHF)
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)
* (Orbital-Optimized) MP3 theory (OMP3/MP3)
* 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))
* Second-order approximate coupled-cluster singles doubles (CC2)
* 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_1.1-5_amd64.deb 1.1 amd64 Ubuntu Universe
psi4 - - -

Requires

Name Value
libblas.so.3 -
libblas3 -
libc6 >= 2.4
libgcc1 >= 1:4.2
libgomp1 >= 4.9
libint1 -
liblapack.so.3 -
liblapack3 -
libstdc++6 >= 6
psi4-data = 1:1.1-5

Download

Type URL
Mirror archive.ubuntu.com
Binary Package psi4_1.1-5_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/lib/psi4/__init__.py
/usr/lib/psi4/core.so
/usr/lib/psi4/extras.py
/usr/lib/psi4/header.py
/usr/lib/psi4/metadata.py
/usr/lib/psi4/driver/__init__.py
/usr/lib/psi4/driver/aliases.py
/usr/lib/psi4/driver/dependency_check.py
/usr/lib/psi4/driver/diatomic.py
/usr/lib/psi4/driver/driver.py
/usr/lib/psi4/driver/driver_cbs.py
/usr/lib/psi4/driver/driver_nbody.py
/usr/lib/psi4/driver/driver_util.py
/usr/lib/psi4/driver/endorsed_plugins.py
/usr/lib/psi4/driver/frac.py
/usr/lib/psi4/driver/gaussian_n.py
/usr/lib/psi4/driver/inputparser.py
/usr/lib/psi4/driver/interactive.py
/usr/lib/psi4/driver/json_wrapper.py
/usr/lib/psi4/driver/molutil.py
/usr/lib/psi4/driver/plugin.py
/usr/lib/psi4/driver/pubchem.py
/usr/lib/psi4/driver/qmmm.py
/usr/lib/psi4/driver/wrapper_autofrag.py
/usr/lib/psi4/driver/wrapper_database.py
/usr/lib/psi4/driver/constants/__init__.py
/usr/lib/psi4/driver/constants/physconst.py
/usr/lib/psi4/driver/constants/psifiles.py
/usr/lib/psi4/driver/p4util/__init__.py
/usr/lib/psi4/driver/p4util/exceptions.py
/usr/lib/psi4/driver/p4util/inpsight.py
/usr/lib/psi4/driver/p4util/numpy_helper.py
/usr/lib/psi4/driver/p4util/optproc.py
/usr/lib/psi4/driver/p4util/p4regex.py
/usr/lib/psi4/driver/p4util/procutil.py
/usr/lib/psi4/driver/p4util/python_helpers.py
/usr/lib/psi4/driver/p4util/text.py
/usr/lib/psi4/driver/p4util/util.py
/usr/lib/psi4/driver/procrouting/__init__.py
/usr/lib/psi4/driver/procrouting/dft_functional.py
/usr/lib/psi4/driver/procrouting/empirical_dispersion.py
/usr/lib/psi4/driver/procrouting/interface_cfour.py
/usr/lib/psi4/driver/procrouting/proc.py
/usr/lib/psi4/driver/procrouting/proc_table.py
/usr/lib/psi4/driver/procrouting/proc_util.py
/usr/lib/psi4/driver/procrouting/roa.py
/usr/lib/psi4/driver/procrouting/wrappers_cfour.py
/usr/lib/psi4/driver/procrouting/findif_response_utils/__init__.py
/usr/lib/psi4/driver/procrouting/findif_response_utils/data_collection_helper.py
/usr/lib/psi4/driver/procrouting/findif_response_utils/db_helper.py
/usr/lib/psi4/driver/procrouting/mcscf/__init__.py
/usr/lib/psi4/driver/procrouting/mcscf/augmented_hessian.py
/usr/lib/psi4/driver/procrouting/mcscf/diis_helper.py
/usr/lib/psi4/driver/procrouting/mcscf/mcscf_solver.py
/usr/lib/psi4/driver/qcdb/__init__.py
/usr/lib/psi4/driver/qcdb/basislist.py
/usr/lib/psi4/driver/qcdb/basislistdunning.py
/usr/lib/psi4/driver/qcdb/basislistother.py
/usr/lib/psi4/driver/qcdb/cfour.py
/usr/lib/psi4/driver/qcdb/cov_radii.py
/usr/lib/psi4/driver/qcdb/dashparam.py
/usr/lib/psi4/driver/qcdb/dbproc.py
/usr/lib/psi4/driver/qcdb/dbwrap.py
/usr/lib/psi4/driver/qcdb/exceptions.py
/usr/lib/psi4/driver/qcdb/interface_dftd3.py
/usr/lib/psi4/driver/qcdb/interface_gcp.py
/usr/lib/psi4/driver/qcdb/jajo.py
/usr/lib/psi4/driver/qcdb/libmintsbasisset.py
/usr/lib/psi4/driver/qcdb/libmintsbasissetparser.py
/usr/lib/psi4/driver/qcdb/libmintscoordentry.py
/usr/lib/psi4/driver/qcdb/libmintsgshell.py
/usr/lib/psi4/driver/qcdb/libmintsmolecule.py
/usr/lib/psi4/driver/qcdb/libmintspointgrp.py
/usr/lib/psi4/driver/qcdb/modelchems.py
/usr/lib/psi4/driver/qcdb/molecule.py
/usr/lib/psi4/driver/qcdb/molpro.py
/usr/lib/psi4/driver/qcdb/molpro2.py
/usr/lib/psi4/driver/qcdb/molpro_basissets.py
/usr/lib/psi4/driver/qcdb/mpl.py
/usr/lib/psi4/driver/qcdb/oldpymodules.py
/usr/lib/psi4/driver/qcdb/options.py
/usr/lib/psi4/driver/qcdb/orca.py
/usr/lib/psi4/driver/qcdb/orient.py
/usr/lib/psi4/driver/qcdb/p4regex.py
/usr/lib/psi4/driver/qcdb/parker.py
/usr/lib/psi4/driver/qcdb/pdict.py
/usr/lib/psi4/driver/qcdb/periodictable.py
/usr/lib/psi4/driver/qcdb/physconst.py
/usr/lib/psi4/driver/qcdb/psi4.py
/usr/lib/psi4/driver/qcdb/psiutil.py
/usr/lib/psi4/driver/qcdb/psivardefs.py
/usr/lib/psi4/driver/qcdb/psivarrosetta.py
/usr/lib/psi4/driver/qcdb/qcformat.py
/usr/lib/psi4/driver/qcdb/qchem.py
/usr/lib/psi4/driver/qcdb/subsetgenerator.py
/usr/lib/psi4/driver/qcdb/textables.py
/usr/lib/psi4/driver/qcdb/vecutil.py
/usr/lib/psi4/driver/qcdb/tests/litdb1/mard_data.py
/usr/lib/psi4/driver/util/__init__.py
/usr/lib/psi4/driver/util/filesystem.py
/usr/lib/psi4/driver/util/tty/__init__.py
/usr/lib/psi4/driver/util/tty/color.py
/usr/lib/psi4/tests/conftest.py
/usr/lib/psi4/tests/test_aaa_profiling.py
/usr/lib/psi4/tests/test_addons.py
/usr/lib/psi4/tests/test_psi4.py
/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

2018-01-14 - Michael Banck <mbanck@debian.org>
psi4 (1:1.1-5) unstable; urgency=medium
* debian/control (Build-Depends): Added python3-pytest.
* debian/patches/verbose_makefile.patch: New patch, turns on verbose CMake
output.
* debian/rules (override_dh_auto_configure): Define ENABLE_XHOST to off and
MAX_AM_ERI to 4 in line with libint-dev package, remove no longer used
definitions.
* debian/rules (override_dh_auto_test): Adjust test directory following
upstream's renaming.
* debian/rules (override_dh_auto_install): No longer install the HTML manual
(Closes: #887068).  
* debian/psi4-data.install: Likewise.
2018-01-08 - Michael Banck <mbanck@debian.org>
psi4 (1:1.1-4) unstable; urgency=medium
* debian/rules: Set builddirectory option globally.
2018-01-08 - Michael Banck <mbanck@debian.org>
psi4 (1:1.1-3) unstable; urgency=medium
* debian/rules (override_dh_auto_build): Remove rule. 
2018-01-08 - Michael Banck <mbanck@debian.org>
psi4 (1:1.1-2) unstable; urgency=medium
* debian/upstream/metadata: Citation updated with 1.1 JCTC paper.
* debian/patches/fix_manual_build.patch: New patch, fixes building the sphinx
manual, taken from upstream commits 92b4c55b and 17b16a23.
* debian/control (Build-Depends): Switch python packages to python3.
* debian/psi4-data.install: Update directory.
* debian/psi4.install: Include /usr/lib/psi4 as well.
2018-01-06 - Michael Banck <mbanck@debian.org>
psi4 (1:1.1-1) unstable; urgency=medium
* New upstream release.  New features include:
+ RHF second derivatives
+ RHF-CCSD(T) gradients
+ RHF-CC2 gradients
+ X2C relativistic corrections
[ Michael Banck ]
* debian/watch: Updated.
* debian/control: Update description with new features.
* debian/control (Build-Depends): Added python-pybind11 and bumped required
libint-dev version to 1.2.0.
* debian/patches/relax_dmrg_caspt2_test.patch: Updated.
* debian/patches/libderiv_include_location.patch: New patch, includes the
libderiv.h header from its own directory.
* debian/patches/system_libint.patch,
debian/patches/default_data_directory.patch,
fix-cloud_sptheme-sphinx1.4.patch: Disabled for now.
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.

See Also

Package Description
psi_1.3-3_i386.deb Jabber client using Qt
psignifit_2.5.6-4_i386.deb Fitting and testing hypotheses about psychometric functions
psk31lx_2.1-1build2_i386.deb PSK31 terminal application with text-based user interface
psl-make-dafsa_0.19.1-5build1_all.deb Create a binary DAFSA from a Public Suffix List
psl_0.19.1-5build1_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
pspg_0.9.3-1_i386.deb PostgreSQL pager
pspresent_1.3-4build1_i386.deb fullscreen PostScript presentation tool
psrip_1.3-8_all.deb Extract images from PostScript files
pssh_2.3.1-1_all.deb Parallel versions of SSH-based tools
psst_0.1-4_i386.deb power stress and shaping tool
pst-utils_0.6.71-0.1_i386.deb tools for reading Microsoft Outlook PST files
pstack_1.3.1-1build1_i386.deb Display stack trace of a running process
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