psi4-data_1.1-5_all.deb


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Description

psi4-data - Quantum Chemical Program Suite (data files)

Property Value
Distribution Ubuntu 18.04 LTS (Bionic Beaver)
Repository Ubuntu Universe i386
Package filename psi4-data_1.1-5_all.deb
Package name psi4-data
Package version 1.1
Package release 5
Package architecture all
Package type deb
Category universe/science
Homepage http://www.psicode.org/
License -
Maintainer Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
Download size 3.49 MB
Installed size 54.96 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.
This package contains data files and the HTML documentation.

Alternatives

Package Version Architecture Repository
psi4-data_1.1-5_all.deb 1.1 all Ubuntu Universe
psi4-data - - -

Download

Type URL
Mirror archive.ubuntu.com
Binary Package psi4-data_1.1-5_all.deb
Source Package psi4

Install Howto

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

Files

Path
/usr/share/doc/psi4-data/changelog.Debian.gz
/usr/share/doc/psi4-data/copyright
/usr/share/doc/psi4/examples/adc1.dat
/usr/share/doc/psi4/examples/castup1.dat
/usr/share/doc/psi4/examples/cc1.dat
/usr/share/doc/psi4/examples/cc12.dat
/usr/share/doc/psi4/examples/cc15.dat
/usr/share/doc/psi4/examples/cc16.dat
/usr/share/doc/psi4/examples/cc17.dat
/usr/share/doc/psi4/examples/cc18.dat
/usr/share/doc/psi4/examples/cc19.dat
/usr/share/doc/psi4/examples/cc2.dat
/usr/share/doc/psi4/examples/cc23.dat
/usr/share/doc/psi4/examples/cc24.dat
/usr/share/doc/psi4/examples/cc28.dat
/usr/share/doc/psi4/examples/cc3.dat
/usr/share/doc/psi4/examples/cc32.dat
/usr/share/doc/psi4/examples/cc4.dat
/usr/share/doc/psi4/examples/cc49.dat
/usr/share/doc/psi4/examples/cc8.dat
/usr/share/doc/psi4/examples/cc8a.dat
/usr/share/doc/psi4/examples/ci-multi.dat
/usr/share/doc/psi4/examples/cisd-h2o+-0.dat
/usr/share/doc/psi4/examples/cisd-opt-fd.dat
/usr/share/doc/psi4/examples/dcft1.dat
/usr/share/doc/psi4/examples/dcft2.dat
/usr/share/doc/psi4/examples/dcft3.dat
/usr/share/doc/psi4/examples/dcft4.dat
/usr/share/doc/psi4/examples/dfmp2-1.dat
/usr/share/doc/psi4/examples/dft1.dat
/usr/share/doc/psi4/examples/fci-dipole.dat
/usr/share/doc/psi4/examples/fnocc2.dat
/usr/share/doc/psi4/examples/fnocc4.dat
/usr/share/doc/psi4/examples/gibbs.dat
/usr/share/doc/psi4/examples/matrix1.dat
/usr/share/doc/psi4/examples/mcscf1.dat
/usr/share/doc/psi4/examples/mints1.dat.gz
/usr/share/doc/psi4/examples/mints2.dat
/usr/share/doc/psi4/examples/mp2p5-grad1.dat
/usr/share/doc/psi4/examples/mpn-bh.dat
/usr/share/doc/psi4/examples/ocepa-grad2.dat
/usr/share/doc/psi4/examples/ocepa1.dat
/usr/share/doc/psi4/examples/omp2-2.dat
/usr/share/doc/psi4/examples/omp2-grad1.dat
/usr/share/doc/psi4/examples/omp2p5-2.dat
/usr/share/doc/psi4/examples/omp3-1.dat
/usr/share/doc/psi4/examples/opt1-fd.dat
/usr/share/doc/psi4/examples/opt1.dat
/usr/share/doc/psi4/examples/psimrcc-sp1.dat
/usr/share/doc/psi4/examples/pywrap-alias.dat
/usr/share/doc/psi4/examples/pywrap-all.dat
/usr/share/doc/psi4/examples/pywrap-cbs1.dat
/usr/share/doc/psi4/examples/pywrap-checkrun-rhf.dat.gz
/usr/share/doc/psi4/examples/pywrap-db1.dat
/usr/share/doc/psi4/examples/pywrap-db2.dat
/usr/share/doc/psi4/examples/pywrap-freq-e-sowreap.dat
/usr/share/doc/psi4/examples/rasci-h2o.dat
/usr/share/doc/psi4/examples/sad1.dat
/usr/share/doc/psi4/examples/sapt1.dat
/usr/share/doc/psi4/examples/scf1.dat
/usr/share/doc/psi4/examples/scf2.dat
/usr/share/doc/psi4/examples/scf3.dat
/usr/share/doc/psi4/examples/scf5.dat
/usr/share/doc/psi4/examples/tu1-h2o-energy.dat
/usr/share/doc/psi4/examples/tu2-ch2-energy.dat
/usr/share/doc/psi4/examples/tu3-h2o-opt.dat
/usr/share/doc/psi4/examples/tu4-h2o-freq.dat
/usr/share/doc/psi4/examples/tu5-sapt.dat
/usr/share/psi4/basis/3-21g.gbs
/usr/share/psi4/basis/6-311g.gbs
/usr/share/psi4/basis/6-311g_2d_.gbs
/usr/share/psi4/basis/6-311g_2d_2p_.gbs
/usr/share/psi4/basis/6-311g_2d_p_.gbs
/usr/share/psi4/basis/6-311g_2df_.gbs
/usr/share/psi4/basis/6-311g_2df_2p_.gbs
/usr/share/psi4/basis/6-311g_2df_2pd_.gbs
/usr/share/psi4/basis/6-311g_2df_p_.gbs
/usr/share/psi4/basis/6-311g_3df_.gbs
/usr/share/psi4/basis/6-311g_3df_2p_.gbs
/usr/share/psi4/basis/6-311g_3df_2pd_.gbs
/usr/share/psi4/basis/6-311g_3df_3pd_.gbs
/usr/share/psi4/basis/6-311g_3df_p_.gbs
/usr/share/psi4/basis/6-311g_d_.gbs
/usr/share/psi4/basis/6-311g_d_p_.gbs
/usr/share/psi4/basis/6-311gs.gbs
/usr/share/psi4/basis/6-311gss.gbs
/usr/share/psi4/basis/6-311pg.gbs
/usr/share/psi4/basis/6-311pg_2d_.gbs
/usr/share/psi4/basis/6-311pg_2d_2p_.gbs
/usr/share/psi4/basis/6-311pg_2d_p_.gbs
/usr/share/psi4/basis/6-311pg_2df_.gbs
/usr/share/psi4/basis/6-311pg_2df_2p_.gbs
/usr/share/psi4/basis/6-311pg_2df_2pd_.gbs
/usr/share/psi4/basis/6-311pg_2df_p_.gbs
/usr/share/psi4/basis/6-311pg_3df_.gbs
/usr/share/psi4/basis/6-311pg_3df_2p_.gbs
/usr/share/psi4/basis/6-311pg_3df_2pd_.gbs
/usr/share/psi4/basis/6-311pg_3df_3pd_.gbs
/usr/share/psi4/basis/6-311pg_3df_p_.gbs
/usr/share/psi4/basis/6-311pg_d_.gbs
/usr/share/psi4/basis/6-311pg_d_p_.gbs
/usr/share/psi4/basis/6-311pgs.gbs
/usr/share/psi4/basis/6-311pgss.gbs
/usr/share/psi4/basis/6-311ppg.gbs
/usr/share/psi4/basis/6-311ppg_2d_.gbs
/usr/share/psi4/basis/6-311ppg_2d_2p_.gbs
/usr/share/psi4/basis/6-311ppg_2d_p_.gbs
/usr/share/psi4/basis/6-311ppg_2df_.gbs
/usr/share/psi4/basis/6-311ppg_2df_2p_.gbs
/usr/share/psi4/basis/6-311ppg_2df_2pd_.gbs
/usr/share/psi4/basis/6-311ppg_2df_p_.gbs
/usr/share/psi4/basis/6-311ppg_3df_.gbs
/usr/share/psi4/basis/6-311ppg_3df_2p_.gbs
/usr/share/psi4/basis/6-311ppg_3df_2pd_.gbs
/usr/share/psi4/basis/6-311ppg_3df_3pd_.gbs
/usr/share/psi4/basis/6-311ppg_3df_p_.gbs
/usr/share/psi4/basis/6-311ppg_d_.gbs
/usr/share/psi4/basis/6-311ppg_d_p_.gbs
/usr/share/psi4/basis/6-311ppgs.gbs
/usr/share/psi4/basis/6-311ppgss.gbs
/usr/share/psi4/basis/6-31g.gbs
/usr/share/psi4/basis/6-31g_d_.gbs
/usr/share/psi4/basis/6-31g_d_p_.gbs
/usr/share/psi4/basis/6-31gs.gbs
/usr/share/psi4/basis/6-31gss.gbs
/usr/share/psi4/basis/6-31pg.gbs
/usr/share/psi4/basis/6-31pg_d_.gbs
/usr/share/psi4/basis/6-31pg_d_p_.gbs
/usr/share/psi4/basis/6-31pgs.gbs
/usr/share/psi4/basis/6-31pgss.gbs
/usr/share/psi4/basis/6-31ppg.gbs
/usr/share/psi4/basis/6-31ppg_d_.gbs
/usr/share/psi4/basis/6-31ppg_d_p_.gbs
/usr/share/psi4/basis/6-31ppgs.gbs
/usr/share/psi4/basis/6-31ppgss.gbs
/usr/share/psi4/basis/GENBAS
/usr/share/psi4/basis/NOTES
/usr/share/psi4/basis/ano0.gbs
/usr/share/psi4/basis/apr-cc-pcv5z.gbs
/usr/share/psi4/basis/apr-cc-pcv6z.gbs
/usr/share/psi4/basis/apr-cc-pcv_5pd_z.gbs
/usr/share/psi4/basis/apr-cc-pcv_6pd_z.gbs
/usr/share/psi4/basis/apr-cc-pcv_qpd_z.gbs
/usr/share/psi4/basis/apr-cc-pcvqz.gbs
/usr/share/psi4/basis/apr-cc-pv5z-jkfit.gbs
/usr/share/psi4/basis/apr-cc-pv5z-ri.gbs
/usr/share/psi4/basis/apr-cc-pv5z.gbs
/usr/share/psi4/basis/apr-cc-pv6z-ri.gbs
/usr/share/psi4/basis/apr-cc-pv6z.gbs
/usr/share/psi4/basis/apr-cc-pv_5pd_z-jkfit.gbs
/usr/share/psi4/basis/apr-cc-pv_5pd_z-ri.gbs
/usr/share/psi4/basis/apr-cc-pv_5pd_z.gbs
/usr/share/psi4/basis/apr-cc-pv_6pd_z-ri.gbs
/usr/share/psi4/basis/apr-cc-pv_6pd_z.gbs
/usr/share/psi4/basis/apr-cc-pv_qpd_z-jkfit.gbs
/usr/share/psi4/basis/apr-cc-pv_qpd_z-ri.gbs
/usr/share/psi4/basis/apr-cc-pv_qpd_z.gbs
/usr/share/psi4/basis/apr-cc-pvqz-jkfit.gbs
/usr/share/psi4/basis/apr-cc-pvqz-ri.gbs
/usr/share/psi4/basis/apr-cc-pvqz.gbs
/usr/share/psi4/basis/apr-cc-pwcv5z-ri.gbs
/usr/share/psi4/basis/apr-cc-pwcv5z.gbs
/usr/share/psi4/basis/apr-cc-pwcv_5pd_z-ri.gbs
/usr/share/psi4/basis/apr-cc-pwcv_5pd_z.gbs
/usr/share/psi4/basis/apr-cc-pwcv_qpd_z-ri.gbs
/usr/share/psi4/basis/apr-cc-pwcv_qpd_z.gbs
/usr/share/psi4/basis/apr-cc-pwcvqz-ri.gbs
/usr/share/psi4/basis/apr-cc-pwcvqz.gbs
/usr/share/psi4/basis/aug-cc-pcv5z-dk.gbs
/usr/share/psi4/basis/aug-cc-pcv5z.gbs
/usr/share/psi4/basis/aug-cc-pcv6z.gbs
/usr/share/psi4/basis/aug-cc-pcv_5pd_z.gbs
/usr/share/psi4/basis/aug-cc-pcv_6pd_z.gbs
/usr/share/psi4/basis/aug-cc-pcv_dpd_z.gbs
/usr/share/psi4/basis/aug-cc-pcv_qpd_z.gbs
/usr/share/psi4/basis/aug-cc-pcv_tpd_z.gbs
/usr/share/psi4/basis/aug-cc-pcvdz-dk.gbs
/usr/share/psi4/basis/aug-cc-pcvdz.gbs
/usr/share/psi4/basis/aug-cc-pcvqz-dk.gbs
/usr/share/psi4/basis/aug-cc-pcvqz.gbs
/usr/share/psi4/basis/aug-cc-pcvtz-dk.gbs
/usr/share/psi4/basis/aug-cc-pcvtz.gbs
/usr/share/psi4/basis/aug-cc-pv5z-dk.gbs
/usr/share/psi4/basis/aug-cc-pv5z-jkfit.gbs
/usr/share/psi4/basis/aug-cc-pv5z-ri.gbs
/usr/share/psi4/basis/aug-cc-pv5z.gbs
/usr/share/psi4/basis/aug-cc-pv6z-ri.gbs
/usr/share/psi4/basis/aug-cc-pv6z.gbs
/usr/share/psi4/basis/aug-cc-pv_5pd_z-jkfit.gbs
/usr/share/psi4/basis/aug-cc-pv_5pd_z-ri.gbs
/usr/share/psi4/basis/aug-cc-pv_5pd_z.gbs
/usr/share/psi4/basis/aug-cc-pv_6pd_z-ri.gbs
/usr/share/psi4/basis/aug-cc-pv_6pd_z.gbs
/usr/share/psi4/basis/aug-cc-pv_dpd_z-jkfit.gbs
/usr/share/psi4/basis/aug-cc-pv_dpd_z-ri.gbs
/usr/share/psi4/basis/aug-cc-pv_dpd_z.gbs
/usr/share/psi4/basis/aug-cc-pv_qpd_z-jkfit.gbs
/usr/share/psi4/basis/aug-cc-pv_qpd_z-ri.gbs
/usr/share/psi4/basis/aug-cc-pv_qpd_z.gbs
/usr/share/psi4/basis/aug-cc-pv_tpd_z-jkfit.gbs
/usr/share/psi4/basis/aug-cc-pv_tpd_z-ri.gbs
/usr/share/psi4/basis/aug-cc-pv_tpd_z.gbs
/usr/share/psi4/basis/aug-cc-pvdz-dk.gbs
/usr/share/psi4/basis/aug-cc-pvdz-dual.gbs
/usr/share/psi4/basis/aug-cc-pvdz-jkfit.gbs
/usr/share/psi4/basis/aug-cc-pvdz-ri.gbs
/usr/share/psi4/basis/aug-cc-pvdz.gbs
/usr/share/psi4/basis/aug-cc-pvdzp-jkfit.gbs
/usr/share/psi4/basis/aug-cc-pvdzp-ri.gbs
/usr/share/psi4/basis/aug-cc-pvdzp.gbs
/usr/share/psi4/basis/aug-cc-pvqz-dk.gbs
/usr/share/psi4/basis/aug-cc-pvqz-dual.gbs
/usr/share/psi4/basis/aug-cc-pvqz-jkfit.gbs
/usr/share/psi4/basis/aug-cc-pvqz-ri.gbs
/usr/share/psi4/basis/aug-cc-pvqz.gbs
/usr/share/psi4/basis/aug-cc-pvtz-dk.gbs
/usr/share/psi4/basis/aug-cc-pvtz-dual.gbs
/usr/share/psi4/basis/aug-cc-pvtz-jkfit.gbs
/usr/share/psi4/basis/aug-cc-pvtz-ri.gbs
/usr/share/psi4/basis/aug-cc-pvtz.gbs
/usr/share/psi4/basis/aug-cc-pwcv5z-dk.gbs
/usr/share/psi4/basis/aug-cc-pwcv5z-ri.gbs
/usr/share/psi4/basis/aug-cc-pwcv5z.gbs
/usr/share/psi4/basis/aug-cc-pwcv_5pd_z-ri.gbs
/usr/share/psi4/basis/aug-cc-pwcv_5pd_z.gbs
/usr/share/psi4/basis/aug-cc-pwcv_dpd_z-ri.gbs
/usr/share/psi4/basis/aug-cc-pwcv_dpd_z.gbs
/usr/share/psi4/basis/aug-cc-pwcv_qpd_z-ri.gbs
/usr/share/psi4/basis/aug-cc-pwcv_qpd_z.gbs
/usr/share/psi4/basis/aug-cc-pwcv_tpd_z-ri.gbs
/usr/share/psi4/basis/aug-cc-pwcv_tpd_z.gbs
/usr/share/psi4/basis/aug-cc-pwcvdz-ri.gbs
/usr/share/psi4/basis/aug-cc-pwcvdz.gbs
/usr/share/psi4/basis/aug-cc-pwcvqz-dk.gbs
/usr/share/psi4/basis/aug-cc-pwcvqz-ri.gbs
/usr/share/psi4/basis/aug-cc-pwcvqz.gbs
/usr/share/psi4/basis/aug-cc-pwcvtz-dk.gbs
/usr/share/psi4/basis/aug-cc-pwcvtz-ri.gbs
/usr/share/psi4/basis/aug-cc-pwcvtz.gbs
/usr/share/psi4/basis/aug-pcseg-0.gbs
/usr/share/psi4/basis/aug-pcseg-1.gbs
/usr/share/psi4/basis/aug-pcseg-2.gbs
/usr/share/psi4/basis/aug-pcseg-3.gbs
/usr/share/psi4/basis/aug-pcseg-4.gbs
/usr/share/psi4/basis/aug-pcsseg-0.gbs
/usr/share/psi4/basis/aug-pcsseg-1.gbs
/usr/share/psi4/basis/aug-pcsseg-2.gbs
/usr/share/psi4/basis/aug-pcsseg-3.gbs
/usr/share/psi4/basis/aug-pcsseg-4.gbs
/usr/share/psi4/basis/cc-pcv5z-dk.gbs
/usr/share/psi4/basis/cc-pcv5z.gbs
/usr/share/psi4/basis/cc-pcv6z.gbs
/usr/share/psi4/basis/cc-pcv_5pd_z.gbs
/usr/share/psi4/basis/cc-pcv_6pd_z.gbs
/usr/share/psi4/basis/cc-pcv_dpd_z.gbs
/usr/share/psi4/basis/cc-pcv_qpd_z.gbs
/usr/share/psi4/basis/cc-pcv_tpd_z.gbs
/usr/share/psi4/basis/cc-pcvdz-dk.gbs
/usr/share/psi4/basis/cc-pcvdz-f12.gbs
/usr/share/psi4/basis/cc-pcvdz.gbs
/usr/share/psi4/basis/cc-pcvqz-dk.gbs
/usr/share/psi4/basis/cc-pcvqz-f12.gbs
/usr/share/psi4/basis/cc-pcvqz.gbs
/usr/share/psi4/basis/cc-pcvtz-dk.gbs
/usr/share/psi4/basis/cc-pcvtz-f12.gbs
/usr/share/psi4/basis/cc-pcvtz.gbs
/usr/share/psi4/basis/cc-pv5z-dk.gbs
/usr/share/psi4/basis/cc-pv5z-jkfit.gbs
/usr/share/psi4/basis/cc-pv5z-ri.gbs
/usr/share/psi4/basis/cc-pv5z.gbs
/usr/share/psi4/basis/cc-pv6z-ri.gbs
/usr/share/psi4/basis/cc-pv6z.gbs
/usr/share/psi4/basis/cc-pv_5pd_z-jkfit.gbs
/usr/share/psi4/basis/cc-pv_5pd_z-ri.gbs
/usr/share/psi4/basis/cc-pv_5pd_z.gbs
/usr/share/psi4/basis/cc-pv_6pd_z-ri.gbs
/usr/share/psi4/basis/cc-pv_6pd_z.gbs
/usr/share/psi4/basis/cc-pv_dpd_z-jkfit.gbs
/usr/share/psi4/basis/cc-pv_dpd_z-ri.gbs
/usr/share/psi4/basis/cc-pv_dpd_z.gbs
/usr/share/psi4/basis/cc-pv_qpd_z-jkfit.gbs
/usr/share/psi4/basis/cc-pv_qpd_z-ri.gbs
/usr/share/psi4/basis/cc-pv_qpd_z.gbs
/usr/share/psi4/basis/cc-pv_tpd_z-jkfit.gbs
/usr/share/psi4/basis/cc-pv_tpd_z-ri.gbs
/usr/share/psi4/basis/cc-pv_tpd_z.gbs
/usr/share/psi4/basis/cc-pvdz-canonical.gbs
/usr/share/psi4/basis/cc-pvdz-dk.gbs
/usr/share/psi4/basis/cc-pvdz-f12-optri.gbs
/usr/share/psi4/basis/cc-pvdz-f12.gbs
/usr/share/psi4/basis/cc-pvdz-jkfit.gbs
/usr/share/psi4/basis/cc-pvdz-ri.gbs
/usr/share/psi4/basis/cc-pvdz.gbs
/usr/share/psi4/basis/cc-pvqz-dk.gbs
/usr/share/psi4/basis/cc-pvqz-dual.gbs
/usr/share/psi4/basis/cc-pvqz-f12.gbs
/usr/share/psi4/basis/cc-pvqz-jkfit.gbs
/usr/share/psi4/basis/cc-pvqz-ri.gbs
/usr/share/psi4/basis/cc-pvqz.gbs
/usr/share/psi4/basis/cc-pvtz-dk.gbs
/usr/share/psi4/basis/cc-pvtz-dual.gbs
/usr/share/psi4/basis/cc-pvtz-f12.gbs
/usr/share/psi4/basis/cc-pvtz-jkfit.gbs
/usr/share/psi4/basis/cc-pvtz-minao.gbs
/usr/share/psi4/basis/cc-pvtz-ri.gbs
/usr/share/psi4/basis/cc-pvtz.gbs
/usr/share/psi4/basis/cc-pwcv5z-dk.gbs
/usr/share/psi4/basis/cc-pwcv5z-ri.gbs
/usr/share/psi4/basis/cc-pwcv5z.gbs
/usr/share/psi4/basis/cc-pwcv_5pd_z-ri.gbs
/usr/share/psi4/basis/cc-pwcv_5pd_z.gbs
/usr/share/psi4/basis/cc-pwcv_dpd_z-ri.gbs
/usr/share/psi4/basis/cc-pwcv_dpd_z.gbs
/usr/share/psi4/basis/cc-pwcv_qpd_z-ri.gbs
/usr/share/psi4/basis/cc-pwcv_qpd_z.gbs
/usr/share/psi4/basis/cc-pwcv_tpd_z-ri.gbs
/usr/share/psi4/basis/cc-pwcv_tpd_z.gbs
/usr/share/psi4/basis/cc-pwcvdz-ri.gbs
/usr/share/psi4/basis/cc-pwcvdz.gbs
/usr/share/psi4/basis/cc-pwcvqz-dk.gbs
/usr/share/psi4/basis/cc-pwcvqz-ri.gbs
/usr/share/psi4/basis/cc-pwcvqz.gbs
/usr/share/psi4/basis/cc-pwcvtz-dk.gbs
/usr/share/psi4/basis/cc-pwcvtz-ri.gbs
/usr/share/psi4/basis/cc-pwcvtz.gbs
/usr/share/psi4/basis/d-aug-cc-pcv5z.gbs
/usr/share/psi4/basis/d-aug-cc-pcv6z.gbs
/usr/share/psi4/basis/d-aug-cc-pcvdz.gbs
/usr/share/psi4/basis/d-aug-cc-pcvqz.gbs
/usr/share/psi4/basis/d-aug-cc-pcvtz.gbs
/usr/share/psi4/basis/d-aug-cc-pv5z.gbs
/usr/share/psi4/basis/d-aug-cc-pv6z.gbs
/usr/share/psi4/basis/d-aug-cc-pvdz.gbs
/usr/share/psi4/basis/d-aug-cc-pvqz.gbs
/usr/share/psi4/basis/d-aug-cc-pvtz.gbs
/usr/share/psi4/basis/d-aug-cc-pwcv5z.gbs
/usr/share/psi4/basis/d-aug-cc-pwcvdz.gbs
/usr/share/psi4/basis/d-aug-cc-pwcvqz.gbs
/usr/share/psi4/basis/d-aug-cc-pwcvtz.gbs
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/usr/share/psi4/samples/opt-freeze-coords/test.in
/usr/share/psi4/samples/opt-irc-1/input.dat
/usr/share/psi4/samples/opt-irc-1/test.in
/usr/share/psi4/samples/opt-irc-2/input.dat
/usr/share/psi4/samples/opt-irc-2/test.in
/usr/share/psi4/samples/opt-multi-dimer-c1/input.dat
/usr/share/psi4/samples/opt-multi-dimer-c1/test.in
/usr/share/psi4/samples/opt-multi-dimer-c2h/input.dat
/usr/share/psi4/samples/opt-multi-dimer-c2h/test.in
/usr/share/psi4/samples/opt-multi-frozen-dimer-c2h/input.dat
/usr/share/psi4/samples/opt-multi-frozen-dimer-c2h/test.in
/usr/share/psi4/samples/opt1/input.dat
/usr/share/psi4/samples/opt1/test.in
/usr/share/psi4/samples/opt1-fd/input.dat
/usr/share/psi4/samples/opt1-fd/test.in
/usr/share/psi4/samples/opt10/input.dat
/usr/share/psi4/samples/opt10/test.in
/usr/share/psi4/samples/opt11/input.dat
/usr/share/psi4/samples/opt11/test.in
/usr/share/psi4/samples/opt12/input.dat
/usr/share/psi4/samples/opt12/test.in
/usr/share/psi4/samples/opt13/input.dat
/usr/share/psi4/samples/opt13/test.in
/usr/share/psi4/samples/opt14/input.dat
/usr/share/psi4/samples/opt14/test.in
/usr/share/psi4/samples/opt2/input.dat
/usr/share/psi4/samples/opt2/test.in
/usr/share/psi4/samples/opt2-fd/input.dat
/usr/share/psi4/samples/opt2-fd/test.in
/usr/share/psi4/samples/opt3/input.dat
/usr/share/psi4/samples/opt3/test.in
/usr/share/psi4/samples/opt4/input.dat
/usr/share/psi4/samples/opt4/test.in
/usr/share/psi4/samples/opt5/input.dat
/usr/share/psi4/samples/opt5/test.in
/usr/share/psi4/samples/opt6/input.dat
/usr/share/psi4/samples/opt6/test.in
/usr/share/psi4/samples/opt7/input.dat
/usr/share/psi4/samples/opt7/test.in
/usr/share/psi4/samples/opt8/input.dat
/usr/share/psi4/samples/opt8/test.in
/usr/share/psi4/samples/opt9/input.dat
/usr/share/psi4/samples/opt9/test.in
/usr/share/psi4/samples/options1/input.dat
/usr/share/psi4/samples/options1/test.in
/usr/share/psi4/samples/pcmsolver/ccsd-pte/input.dat
/usr/share/psi4/samples/pcmsolver/ccsd-pte/test.in
/usr/share/psi4/samples/pcmsolver/dft/input.dat
/usr/share/psi4/samples/pcmsolver/dft/test.in
/usr/share/psi4/samples/pcmsolver/dipole/input.dat
/usr/share/psi4/samples/pcmsolver/dipole/test.in
/usr/share/psi4/samples/pcmsolver/scf/input.dat
/usr/share/psi4/samples/pcmsolver/scf/test.in
/usr/share/psi4/samples/props1/input.dat
/usr/share/psi4/samples/props1/test.in
/usr/share/psi4/samples/props2/input.dat
/usr/share/psi4/samples/props2/test.in
/usr/share/psi4/samples/props3/input.dat
/usr/share/psi4/samples/props3/test.in
/usr/share/psi4/samples/props4/input.dat
/usr/share/psi4/samples/props4/test.in
/usr/share/psi4/samples/psimrcc-ccsd_t-1/input.dat
/usr/share/psi4/samples/psimrcc-ccsd_t-1/test.in
/usr/share/psi4/samples/psimrcc-ccsd_t-2/input.dat
/usr/share/psi4/samples/psimrcc-ccsd_t-2/test.in
/usr/share/psi4/samples/psimrcc-ccsd_t-3/input.dat
/usr/share/psi4/samples/psimrcc-ccsd_t-3/test.in
/usr/share/psi4/samples/psimrcc-ccsd_t-4/input.dat
/usr/share/psi4/samples/psimrcc-ccsd_t-4/test.in
/usr/share/psi4/samples/psimrcc-fd-freq1/input.dat
/usr/share/psi4/samples/psimrcc-fd-freq1/test.in
/usr/share/psi4/samples/psimrcc-fd-freq2/input.dat
/usr/share/psi4/samples/psimrcc-fd-freq2/test.in
/usr/share/psi4/samples/psimrcc-pt2/input.dat
/usr/share/psi4/samples/psimrcc-pt2/test.in
/usr/share/psi4/samples/psimrcc-sp1/input.dat
/usr/share/psi4/samples/psimrcc-sp1/test.in
/usr/share/psi4/samples/psithon1/input.dat
/usr/share/psi4/samples/psithon1/test.in
/usr/share/psi4/samples/psithon2/input.dat
/usr/share/psi4/samples/psithon2/test.in
/usr/share/psi4/samples/pubchem1/input.dat
/usr/share/psi4/samples/pubchem1/test.in
/usr/share/psi4/samples/pubchem2/input.dat
/usr/share/psi4/samples/pubchem2/test.in
/usr/share/psi4/samples/pywrap-alias/input.dat
/usr/share/psi4/samples/pywrap-alias/test.in
/usr/share/psi4/samples/pywrap-all/input.dat
/usr/share/psi4/samples/pywrap-all/test.in
/usr/share/psi4/samples/pywrap-basis/input.dat
/usr/share/psi4/samples/pywrap-basis/test.in
/usr/share/psi4/samples/pywrap-cbs1/input.dat
/usr/share/psi4/samples/pywrap-cbs1/test.in
/usr/share/psi4/samples/pywrap-checkrun-convcrit/input.dat
/usr/share/psi4/samples/pywrap-checkrun-convcrit/test.in
/usr/share/psi4/samples/pywrap-checkrun-rhf/input.dat
/usr/share/psi4/samples/pywrap-checkrun-rhf/test.in
/usr/share/psi4/samples/pywrap-checkrun-rohf/input.dat
/usr/share/psi4/samples/pywrap-checkrun-rohf/test.in
/usr/share/psi4/samples/pywrap-checkrun-uhf/input.dat
/usr/share/psi4/samples/pywrap-checkrun-uhf/test.in
/usr/share/psi4/samples/pywrap-db1/input.dat
/usr/share/psi4/samples/pywrap-db1/test.in
/usr/share/psi4/samples/pywrap-db2/input.dat
/usr/share/psi4/samples/pywrap-db2/test.in
/usr/share/psi4/samples/pywrap-db3/input.dat
/usr/share/psi4/samples/pywrap-db3/test.in
/usr/share/psi4/samples/pywrap-freq-e-sowreap/input.dat
/usr/share/psi4/samples/pywrap-freq-e-sowreap/test.in
/usr/share/psi4/samples/pywrap-freq-g-sowreap/input.dat
/usr/share/psi4/samples/pywrap-freq-g-sowreap/test.in
/usr/share/psi4/samples/pywrap-molecule/input.dat
/usr/share/psi4/samples/pywrap-molecule/test.in
/usr/share/psi4/samples/pywrap-opt-sowreap/input.dat
/usr/share/psi4/samples/pywrap-opt-sowreap/test.in
/usr/share/psi4/samples/rasci-c2-active/input.dat
/usr/share/psi4/samples/rasci-c2-active/test.in
/usr/share/psi4/samples/rasci-h2o/input.dat
/usr/share/psi4/samples/rasci-h2o/test.in
/usr/share/psi4/samples/rasci-ne/input.dat
/usr/share/psi4/samples/rasci-ne/test.in
/usr/share/psi4/samples/rasscf-sp/input.dat
/usr/share/psi4/samples/rasscf-sp/test.in
/usr/share/psi4/samples/sad1/input.dat
/usr/share/psi4/samples/sad1/test.in
/usr/share/psi4/samples/sapt1/input.dat
/usr/share/psi4/samples/sapt1/test.in
/usr/share/psi4/samples/sapt2/input.dat
/usr/share/psi4/samples/sapt2/test.in
/usr/share/psi4/samples/sapt3/input.dat
/usr/share/psi4/samples/sapt3/test.in
/usr/share/psi4/samples/sapt4/input.dat
/usr/share/psi4/samples/sapt4/test.in
/usr/share/psi4/samples/sapt5/input.dat
/usr/share/psi4/samples/sapt5/test.in
/usr/share/psi4/samples/sapt6/input.dat
/usr/share/psi4/samples/sapt6/test.in
/usr/share/psi4/samples/sapt7/input.dat
/usr/share/psi4/samples/sapt7/test.in
/usr/share/psi4/samples/sapt8/input.dat
/usr/share/psi4/samples/sapt8/test.in
/usr/share/psi4/samples/scf-bs/input.dat
/usr/share/psi4/samples/scf-bs/test.in
/usr/share/psi4/samples/scf-bz2/input.dat
/usr/share/psi4/samples/scf-bz2/test.in
/usr/share/psi4/samples/scf-freq1/input.dat
/usr/share/psi4/samples/scf-freq1/test.in
/usr/share/psi4/samples/scf-guess-read1/input.dat
/usr/share/psi4/samples/scf-guess-read1/test.in
/usr/share/psi4/samples/scf-guess-read2/input.dat
/usr/share/psi4/samples/scf-guess-read2/test.in
/usr/share/psi4/samples/scf-hess1/input.dat
/usr/share/psi4/samples/scf-hess1/test.in
/usr/share/psi4/samples/scf-occ/input.dat
/usr/share/psi4/samples/scf-occ/test.in
/usr/share/psi4/samples/scf-property/input.dat
/usr/share/psi4/samples/scf-property/test.in
/usr/share/psi4/samples/scf1/input.dat
/usr/share/psi4/samples/scf1/test.in
/usr/share/psi4/samples/scf11-freq-from-energies/input.dat
/usr/share/psi4/samples/scf11-freq-from-energies/test.in
/usr/share/psi4/samples/scf2/input.dat
/usr/share/psi4/samples/scf2/test.in
/usr/share/psi4/samples/scf3/input.dat
/usr/share/psi4/samples/scf3/test.in
/usr/share/psi4/samples/scf4/input.dat
/usr/share/psi4/samples/scf4/test.in
/usr/share/psi4/samples/scf5/input.dat
/usr/share/psi4/samples/scf5/test.in
/usr/share/psi4/samples/scf6/input.dat
/usr/share/psi4/samples/scf6/test.in
/usr/share/psi4/samples/scf7/input.dat
/usr/share/psi4/samples/scf7/test.in
/usr/share/psi4/samples/soscf1/test.in
/usr/share/psi4/samples/soscf2/input.dat
/usr/share/psi4/samples/soscf2/test.in
/usr/share/psi4/samples/stability1/test.in
/usr/share/psi4/samples/stability2/input.dat
/usr/share/psi4/samples/stability2/test.in
/usr/share/psi4/samples/tu1-h2o-energy/input.dat
/usr/share/psi4/samples/tu1-h2o-energy/test.in
/usr/share/psi4/samples/tu2-ch2-energy/input.dat
/usr/share/psi4/samples/tu2-ch2-energy/test.in
/usr/share/psi4/samples/tu3-h2o-opt/input.dat
/usr/share/psi4/samples/tu3-h2o-opt/test.in
/usr/share/psi4/samples/tu4-h2o-freq/input.dat
/usr/share/psi4/samples/tu4-h2o-freq/test.in
/usr/share/psi4/samples/tu5-sapt/input.dat
/usr/share/psi4/samples/tu5-sapt/test.in
/usr/share/psi4/samples/tu6-cp-ne2/input.dat
/usr/share/psi4/samples/tu6-cp-ne2/test.in
/usr/share/psi4/samples/x2c1/test.in
/usr/share/psi4/samples/x2c2/test.in
/usr/share/psi4/samples/x2c3/test.in
/usr/share/psi4/samples/zaptn-nh2/input.dat
/usr/share/psi4/samples/zaptn-nh2/test.in
/usr/share/psi4/scripts/apply_license.py
/usr/share/psi4/scripts/ixyz2database.py
/usr/share/psi4/scripts/patch_grimme_dftd3
/usr/share/psi4/scripts/patch_grimme_dftd3.3.0.2
/usr/share/psi4/scripts/setenv.py
/usr/share/psi4/scripts/valgrind-python.supp
/usr/share/psi4/scripts/vmd_cube.py

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
psi4_1.1-5_i386.deb Quantum Chemical Program Suite
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
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