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  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2009-02-23 00:12:02 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20090223001202-rutldoy3dimfpesc
Tags: 3.4.0-1
* New upstream release.

[ Michael Banck ]
* debian/patches/01_DESTDIR.dpatch: Refreshed.
* debian/patches/02_FHS.dpatch: Removed, applied upstream.
* debian/patches/03_debian_docdir: Likewise.
* debian/patches/04_man.dpatch: Likewise.
* debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Likewise.
* debian/patches/07_464867_move_executables: Fixed and refreshed.
* debian/patches/00list: Adjusted.
* debian/control: Improved description.
* debian/patches-held: Removed.
* debian/rules (install/psi3): Do not ship the ruby bindings for now.

[ Daniel Leidert ]
* debian/rules: Fix txtdir via DEB_MAKE_INSTALL_TARGET.
* debian/patches/01_DESTDIR.dpatch: Refreshed.

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tests/cisd-h2o+-0/input.dat
 
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% 6-31G** H2O+ Test CISD Energy Point
 
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psi: (
 
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  label = "6-31G** CISD H2O"
 
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  jobtype = sp
 
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  wfn = detci
 
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  reference = rohf
 
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  basis = "6-31G**"
 
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  charge = 1
 
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  multp = 2
 
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  docc = (3 0 0 1)
 
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  socc = (0 0 1 0)
 
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  frozen_docc = (1 0 0 0)
 
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  zmat = (
 
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    o
 
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    h 1 1.00
 
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    h 1 1.00 2 103.1
 
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  )
 
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)
 
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detci: (
 
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  icore = 0
 
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)
 
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