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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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Lines of Context:
tests/extrema-zmat/input.dat
1
 
% H2O
2
 
%
3
1
psi: (
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 check = false
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exec = (
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 "input"
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 repeat 20
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 "cints"
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 "cscf"
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 "cints --deriv1"
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 "extrema"
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 end
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 "psiclean"
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 )
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  label = "STO-3G SCF NO2 opt using extrema/zmatrix"
 
2
  label = "STO-3G SCF H2O opt using extrema/zmatrix"
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3
  wfn = scf
 
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  jobtype = opt
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5
  reference = rhf
 
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  geomupdate = "extrema"
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  dertype = first
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  charge = -1
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8
 
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  basis = STO-3G
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  zmat = (
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    X
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    N 1 1.0
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    O 2 r1$ 1 a1$
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    O 2 r1$ 1 a1$ 3 180.0
 
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    O
 
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    H 1 r1$
 
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    H 1 r1$ 2 a1$
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  )
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  zvars = (
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    r1  1.33
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    a1  75.0
 
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    r1  1.00
 
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    a1  105.0
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  )
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)
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