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Modifications to the input example so that the ";"s are preceded by a "\"
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1 changed files with 3 additions and 3 deletions
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% $Id: interface.tex,v 1.15 2004-10-29 21:35:21 edo Exp $
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% $Id: interface.tex,v 1.16 2007-03-22 22:18:57 windus Exp $
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\label{sec:interface}
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NWChem has interfaces to several different packages which are listed below.
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@ -377,9 +377,9 @@ scf
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end
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dirdyvtst autosym 0.001
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theory scf input "scf; uhf; doublet; thresh 1.0e-06; end"
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theory scf input "scf\; uhf\; doublet\; thresh 1.0e-06\; end"
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sptheory mp2 basis singlepoint input \
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"scf; uhf; doublet; thresh 1.0e-07; end"
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"scf\; uhf\; doublet\; thresh 1.0e-07\; end"
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*GENERAL
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TITLE
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Test run: H+H2 reaction, Page-McIver CLQA algorithm, no restart
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