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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/psimrcc-sp1/input.dat
 
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
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% Mk-MRCCSD single point. O2 triplet sigma minus state described using
 
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% the Ms = 0 component of the triplet.  Uses ROHF triplet orbitals.
 
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% E(Mk-MRCCSD) = -150.108419685404442 Eh
 
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
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psi: (
 
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  wfn             = psimrcc                 % Execute PSIMRCC
 
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  reference       = rohf                    % ROHF Reference
 
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  label           = "O2 3 Sigma minus cc-pVTZ"
 
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  jobtype         = sp                      % Single-point
 
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  dertype         = none
 
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  multp           = 3
 
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  docc            = (3 0 0 0 0 2 1 1)       % Doubly occupied MOs in the reference 
 
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  active          = (0 0 1 1 0 0 0 0)       % Singly occupied MOs in the reference 
 
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  basis           = cc-pVTZ
 
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  zmat= (
 
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    O
 
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    O 1 1.19865141
 
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  )
 
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  convergence    = 14                       % Converge to 10^-12 Eh
 
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)
 
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mrcc:(
 
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  corr_wfn         = ccsd                   % Do Mk-MRCCSD 
 
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  frozen_docc      = (1 0 0 0 0 1 0 0)      % Frozen MOs
 
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  restricted_docc  = (2 0 0 0 0 1 1 1)      % Doubly occupied MOs
 
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  active           = (0 0 1 1 0 0 0 0)      % Active MOs
 
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  frozen_uocc      = (0 0 0 0 0 0 0 0)      % Frozen virtual MOs
 
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  multp            = 1                      % Select the Ms = 0 component
 
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  wfn_sym          = B1g                    % Select the B1g state
 
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)