mirror of
https://github.com/nwchemgit/nwchem.git
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1433 lines
35 KiB
Perl
1433 lines
35 KiB
Perl
# LaTeX2HTML 2002 (1.62)
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# Associate labels original text with physical files.
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$noresave{$key} = "$nosave";
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$key = q/sec:psp_library/;
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$external_labels{$key} = "$URL/" . q|node37.html|;
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$noresave{$key} = "$nosave";
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$key = q/fig:zmat3/;
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$external_labels{$key} = "$URL/" . q|node8.html|;
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$noresave{$key} = "$nosave";
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$key = q/sec:pspw_psp_generator/;
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$noresave{$key} = "$nosave";
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$noresave{$key} = "$nosave";
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$noresave{$key} = "$nosave";
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$noresave{$key} = "$nosave";
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$noresave{$key} = "$nosave";
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$noresave{$key} = "$nosave";
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$noresave{$key} = "$nosave";
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$noresave{$key} = "$nosave";
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$noresave{$key} = "$nosave";
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$noresave{$key} = "$nosave";
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$noresave{$key} = "$nosave";
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$key = q/sec:sample1/;
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$noresave{$key} = "$nosave";
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$noresave{$key} = "$nosave";
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$key = q/sec:task/;
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$noresave{$key} = "$nosave";
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$noresave{$key} = "$nosave";
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$noresave{$key} = "$nosave";
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$noresave{$key} = "$nosave";
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$key = q/sec:sample2/;
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$noresave{$key} = "$nosave";
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$key = q/tbl:nwmdprp/;
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$external_labels{$key} = "$URL/" . q|node36.html|;
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$noresave{$key} = "$nosave";
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$key = q/appendix:b2/;
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$noresave{$key} = "$nosave";
|
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$external_labels{$key} = "$URL/" . q|node37.html|;
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$noresave{$key} = "$nosave";
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$key = q/sec:echo/;
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$noresave{$key} = "$nosave";
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$external_labels{$key} = "$URL/" . q|node33.html|;
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$noresave{$key} = "$nosave";
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$noresave{$key} = "$nosave";
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$noresave{$key} = "$nosave";
|
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$key = q/tbl:nwmdseg2/;
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$noresave{$key} = "$nosave";
|
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|
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$key = q/sec:band_tasks/;
|
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$external_labels{$key} = "$URL/" . q|node37.html|;
|
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$noresave{$key} = "$nosave";
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$external_labels{$key} = "$URL/" . q|node8.html|;
|
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$noresave{$key} = "$nosave";
|
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|
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$key = q/sec:pspw_v_wavefunction_initializer/;
|
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$external_labels{$key} = "$URL/" . q|node37.html|;
|
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$noresave{$key} = "$nosave";
|
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|
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$key = q/fig:zmat2/;
|
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$external_labels{$key} = "$URL/" . q|node8.html|;
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$noresave{$key} = "$nosave";
|
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$external_labels{$key} = "$URL/" . q|node8.html|;
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$noresave{$key} = "$nosave";
|
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|
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$external_labels{$key} = "$URL/" . q|node11.html|;
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$noresave{$key} = "$nosave";
|
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|
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$key = q/sec:pspw_SIC/;
|
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$external_labels{$key} = "$URL/" . q|node37.html|;
|
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$noresave{$key} = "$nosave";
|
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|
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$key = q/sec:driver/;
|
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|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:oniom/;
|
|
$external_labels{$key} = "$URL/" . q|node25.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:functionality/;
|
|
$external_labels{$key} = "$URL/" . q|node6.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:simplesample/;
|
|
$external_labels{$key} = "$URL/" . q|node4.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/grgrid/;
|
|
$external_labels{$key} = "$URL/" . q|node13.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:nwaforcefields/;
|
|
$external_labels{$key} = "$URL/" . q|node33.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:ecp/;
|
|
$external_labels{$key} = "$URL/" . q|node10.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:ecce/;
|
|
$external_labels{$key} = "$URL/" . q|node7.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_Car-Parrinello/;
|
|
$external_labels{$key} = "$URL/" . q|node37.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:activeatoms/;
|
|
$external_labels{$key} = "$URL/" . q|node8.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:douglas-kroll/;
|
|
$external_labels{$key} = "$URL/" . q|node11.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:paw_tutorial/;
|
|
$external_labels{$key} = "$URL/" . q|node37.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:first_task/;
|
|
$external_labels{$key} = "$URL/" . q|node7.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:unset/;
|
|
$external_labels{$key} = "$URL/" . q|node7.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_cell_optimization/;
|
|
$external_labels{$key} = "$URL/" . q|node37.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:tddft/;
|
|
$external_labels{$key} = "$URL/" . q|node16.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:procgrp/;
|
|
$external_labels{$key} = "$URL/" . q|node44.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:tddft-printable/;
|
|
$external_labels{$key} = "$URL/" . q|node16.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:basis/;
|
|
$external_labels{$key} = "$URL/" . q|node9.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/eq:b3/;
|
|
$external_labels{$key} = "$URL/" . q|node37.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:nwmd/;
|
|
$external_labels{$key} = "$URL/" . q|node33.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:charge/;
|
|
$external_labels{$key} = "$URL/" . q|node7.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:paw_tasks/;
|
|
$external_labels{$key} = "$URL/" . q|node37.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:sample/;
|
|
$external_labels{$key} = "$URL/" . q|node42.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:mcscf/;
|
|
$external_labels{$key} = "$URL/" . q|node19.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:geom/;
|
|
$external_labels{$key} = "$URL/" . q|node8.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:nwmdseg6/;
|
|
$external_labels{$key} = "$URL/" . q|node36.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tablexc/;
|
|
$external_labels{$key} = "$URL/" . q|node13.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:zcoord/;
|
|
$external_labels{$key} = "$URL/" . q|node8.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:tolguess/;
|
|
$external_labels{$key} = "$URL/" . q|node12.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:mcscfvectors/;
|
|
$external_labels{$key} = "$URL/" . q|node19.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:syntax/;
|
|
$external_labels{$key} = "$URL/" . q|node4.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:dftconv/;
|
|
$external_labels{$key} = "$URL/" . q|node13.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:prepare/;
|
|
$external_labels{$key} = "$URL/" . q|node32.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:stepper/;
|
|
$external_labels{$key} = "$URL/" . q|node23.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_steepest_descent/;
|
|
$external_labels{$key} = "$URL/" . q|node37.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:latticeparam/;
|
|
$external_labels{$key} = "$URL/" . q|node8.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:level/;
|
|
$external_labels{$key} = "$URL/" . q|node12.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/orbloc/;
|
|
$external_labels{$key} = "$URL/" . q|node12.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:fragguess/;
|
|
$external_labels{$key} = "$URL/" . q|node12.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/smear/;
|
|
$external_labels{$key} = "$URL/" . q|node13.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_nose/;
|
|
$external_labels{$key} = "$URL/" . q|node37.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:mp2-printable/;
|
|
$external_labels{$key} = "$URL/" . q|node18.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:scf/;
|
|
$external_labels{$key} = "$URL/" . q|node12.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:dft/;
|
|
$external_labels{$key} = "$URL/" . q|node13.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:vectors/;
|
|
$external_labels{$key} = "$URL/" . q|node12.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:nbo/;
|
|
$external_labels{$key} = "$URL/" . q|node39.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:adapt/;
|
|
$external_labels{$key} = "$URL/" . q|node12.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_CP/;
|
|
$external_labels{$key} = "$URL/" . q|node37.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:inputsyntax/;
|
|
$external_labels{$key} = "$URL/" . q|node17.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:database/;
|
|
$external_labels{$key} = "$URL/" . q|node5.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:nwmdseg3/;
|
|
$external_labels{$key} = "$URL/" . q|node36.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:etrans/;
|
|
$external_labels{$key} = "$URL/" . q|node29.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:nwafilenames/;
|
|
$external_labels{$key} = "$URL/" . q|node33.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:etransvectors/;
|
|
$external_labels{$key} = "$URL/" . q|node29.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_wavefunction_expander/;
|
|
$external_labels{$key} = "$URL/" . q|node37.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:qmmm/;
|
|
$external_labels{$key} = "$URL/" . q|node35.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:nwmdseq/;
|
|
$external_labels{$key} = "$URL/" . q|node36.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:hess/;
|
|
$external_labels{$key} = "$URL/" . q|node26.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:nwmdseg1/;
|
|
$external_labels{$key} = "$URL/" . q|node36.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/eq:b6/;
|
|
$external_labels{$key} = "$URL/" . q|node37.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_cp/;
|
|
$external_labels{$key} = "$URL/" . q|node37.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:analysis/;
|
|
$external_labels{$key} = "$URL/" . q|node34.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_CP_constraint/;
|
|
$external_labels{$key} = "$URL/" . q|node37.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:start/;
|
|
$external_labels{$key} = "$URL/" . q|node7.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pygeom/;
|
|
$external_labels{$key} = "$URL/" . q|node38.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:mp2vectors/;
|
|
$external_labels{$key} = "$URL/" . q|node18.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:selci/;
|
|
$external_labels{$key} = "$URL/" . q|node20.html|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
1;
|
|
|
|
|
|
# LaTeX2HTML 2002 (1.62)
|
|
# labels from external_latex_labels array.
|
|
|
|
|
|
$key = q/tbl:freeze-by-atoms/;
|
|
$external_latex_labels{$key} = q|16.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:band_brillouin_zone/;
|
|
$external_latex_labels{$key} = q|35.2.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:psp_library/;
|
|
$external_latex_labels{$key} = q|35.4|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/fig:zmat3/;
|
|
$external_latex_labels{$key} = q|6.3|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_psp_generator/;
|
|
$external_latex_labels{$key} = q|35.1.9|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/MCSCF_print_options/;
|
|
$external_latex_labels{$key} = q|17.9|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:tol2e/;
|
|
$external_latex_labels{$key} = q|10.4|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:xc/;
|
|
$external_latex_labels{$key} = q|11.3|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:sym/;
|
|
$external_latex_labels{$key} = q|10.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/appendix:b1/;
|
|
$external_latex_labels{$key} = q|35.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:sigchld/;
|
|
$external_latex_labels{$key} = q|36.3.11|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/eq:b7/;
|
|
$external_latex_labels{$key} = q|35.7|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:nwmdseg5/;
|
|
$external_latex_labels{$key} = q|34.6|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:semidirect/;
|
|
$external_latex_labels{$key} = q|10.11|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:sample3/;
|
|
$external_latex_labels{$key} = q|B.3|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_wavefunction_initializer/;
|
|
$external_latex_labels{$key} = q|35.1.10|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:scfprint/;
|
|
$external_latex_labels{$key} = q|10.16|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw/;
|
|
$external_latex_labels{$key} = q|35|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:oniomeg2/;
|
|
$external_latex_labels{$key} = q|23.6.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:mp2/;
|
|
$external_latex_labels{$key} = q|16|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:nwanwrst/;
|
|
$external_latex_labels{$key} = q|31.6|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:band_tutorial1/;
|
|
$external_latex_labels{$key} = q|35.10|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_cp_data/;
|
|
$external_latex_labels{$key} = q|35.5.7|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_tasks/;
|
|
$external_latex_labels{$key} = q|35.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:dirdyvtst/;
|
|
$external_latex_labels{$key} = q|37.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:nwaextensions/;
|
|
$external_latex_labels{$key} = q|31.1.3|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:ccsd/;
|
|
$external_latex_labels{$key} = q|19|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:scalar_ecp/;
|
|
$external_latex_labels{$key} = q|8.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:vib/;
|
|
$external_latex_labels{$key} = q|25|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_point_charge_analysis/;
|
|
$external_latex_labels{$key} = q|35.1.6|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:python/;
|
|
$external_latex_labels{$key} = q|36|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:arch/;
|
|
$external_latex_labels{$key} = q|3|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:cosmo/;
|
|
$external_latex_labels{$key} = q|13|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:mcscfhessian/;
|
|
$external_latex_labels{$key} = q|17.7|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:scfgrad/;
|
|
$external_latex_labels{$key} = q|10.17|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:spinorb_ecp/;
|
|
$external_latex_labels{$key} = q|8.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_sd/;
|
|
$external_latex_labels{$key} = q|35.7|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:geomkeys/;
|
|
$external_latex_labels{$key} = q|6.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:nwmdtrj/;
|
|
$external_latex_labels{$key} = q|34.9|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:printcontrol/;
|
|
$external_latex_labels{$key} = q|5.6|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:max/;
|
|
$external_latex_labels{$key} = q|10.8|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_limits/;
|
|
$external_latex_labels{$key} = q|35.12|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:etranstol2e/;
|
|
$external_latex_labels{$key} = q|27.3|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_data/;
|
|
$external_latex_labels{$key} = q|35.5|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:nwanwtop/;
|
|
$external_latex_labels{$key} = q|31.5|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:nwmdgib/;
|
|
$external_latex_labels{$key} = q|34.10|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:rimp2/;
|
|
$external_latex_labels{$key} = q|16|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:formats/;
|
|
$external_latex_labels{$key} = q|34|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/symexamples/;
|
|
$external_latex_labels{$key} = q|C|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:dplot/;
|
|
$external_latex_labels{$key} = q|26|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:toplevel/;
|
|
$external_latex_labels{$key} = q|5|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:thresh/;
|
|
$external_latex_labels{$key} = q|10.7|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:nwmdfrg/;
|
|
$external_latex_labels{$key} = q|34.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:tce-printable/;
|
|
$external_latex_labels{$key} = q|15.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:dirs/;
|
|
$external_latex_labels{$key} = q|5.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:realsample/;
|
|
$external_latex_labels{$key} = q|2.3|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:atomscf/;
|
|
$external_latex_labels{$key} = q|10.5.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:interface/;
|
|
$external_latex_labels{$key} = q|37|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_dplot/;
|
|
$external_latex_labels{$key} = q|35.1.3|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:Nbofile/;
|
|
$external_latex_labels{$key} = q|28.1.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:rel/;
|
|
$external_latex_labels{$key} = q|9|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/eq:b4/;
|
|
$external_latex_labels{$key} = q|35.5|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pyerr/;
|
|
$external_latex_labels{$key} = q|36.3.9|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_wannier/;
|
|
$external_latex_labels{$key} = q|35.1.4|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:persist/;
|
|
$external_latex_labels{$key} = q|3.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tab:oniom1/;
|
|
$external_latex_labels{$key} = q|23.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_unitcell_optimization/;
|
|
$external_latex_labels{$key} = q|35.9|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:oniomeg3/;
|
|
$external_latex_labels{$key} = q|23.6.3|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:esp/;
|
|
$external_latex_labels{$key} = q|29|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:scfconv/;
|
|
$external_latex_labels{$key} = q|10.12|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:set/;
|
|
$external_latex_labels{$key} = q|5.7|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:oniomeg4/;
|
|
$external_latex_labels{$key} = q|23.6.4|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/fig:zmat1/;
|
|
$external_latex_labels{$key} = q|6.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:constraints/;
|
|
$external_latex_labels{$key} = q|6.6|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:nwmdrms/;
|
|
$external_latex_labels{$key} = q|34.11|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:property/;
|
|
$external_latex_labels{$key} = q|28|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:sample1/;
|
|
$external_latex_labels{$key} = q|B.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:DFTsample/;
|
|
$external_latex_labels{$key} = q|11.5|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:getstart/;
|
|
$external_latex_labels{$key} = q|2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:nrswitch/;
|
|
$external_latex_labels{$key} = q|10.13|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:task/;
|
|
$external_latex_labels{$key} = q|5.10|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:stepper:backstep/;
|
|
$external_latex_labels{$key} = q|21.6|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:scan2/;
|
|
$external_latex_labels{$key} = q|36.3.3|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:knownbasis/;
|
|
$external_latex_labels{$key} = q|A|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:intro/;
|
|
$external_latex_labels{$key} = q|1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:inputstructure/;
|
|
$external_latex_labels{$key} = q|2.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:nwmdseg4/;
|
|
$external_latex_labels{$key} = q|34.5|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:sample2/;
|
|
$external_latex_labels{$key} = q|B.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:nwmdprp/;
|
|
$external_latex_labels{$key} = q|34.12|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/appendix:b2/;
|
|
$external_latex_labels{$key} = q|35.3|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:cart/;
|
|
$external_latex_labels{$key} = q|6.3|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:tce/;
|
|
$external_latex_labels{$key} = q|15|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:oniomeg1/;
|
|
$external_latex_labels{$key} = q|23.6.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/mp2:core/;
|
|
$external_latex_labels{$key} = q|16.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:constraintsnew/;
|
|
$external_latex_labels{$key} = q|22|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:etransfock/;
|
|
$external_latex_labels{$key} = q|27.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/eq:b8/;
|
|
$external_latex_labels{$key} = q|35.8|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:sodft/;
|
|
$external_latex_labels{$key} = q|12|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:echo/;
|
|
$external_latex_labels{$key} = q|5.4|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:nwanwsgm/;
|
|
$external_latex_labels{$key} = q|31.3|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_cell/;
|
|
$external_latex_labels{$key} = q|35.1.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:nwatopology/;
|
|
$external_latex_labels{$key} = q|31.1.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:nwmdseg2/;
|
|
$external_latex_labels{$key} = q|34.3|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:band_tasks/;
|
|
$external_latex_labels{$key} = q|35.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:symgrp/;
|
|
$external_latex_labels{$key} = q|6.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_v_wavefunction_initializer/;
|
|
$external_latex_labels{$key} = q|35.1.11|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/fig:zmat2/;
|
|
$external_latex_labels{$key} = q|6.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:Z-matrix/;
|
|
$external_latex_labels{$key} = q|6.4|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:dyall-mod-dir/;
|
|
$external_latex_labels{$key} = q|9.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_SIC/;
|
|
$external_latex_labels{$key} = q|35.1.5|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:driver/;
|
|
$external_latex_labels{$key} = q|20|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:oniom/;
|
|
$external_latex_labels{$key} = q|23|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:functionality/;
|
|
$external_latex_labels{$key} = q|4|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:simplesample/;
|
|
$external_latex_labels{$key} = q|2.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/grgrid/;
|
|
$external_latex_labels{$key} = q|11.9|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:nwaforcefields/;
|
|
$external_latex_labels{$key} = q|31.1.5|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:ecp/;
|
|
$external_latex_labels{$key} = q|8|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:ecce/;
|
|
$external_latex_labels{$key} = q|5.12|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_Car-Parrinello/;
|
|
$external_latex_labels{$key} = q|35.6|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:activeatoms/;
|
|
$external_latex_labels{$key} = q|6.6|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:douglas-kroll/;
|
|
$external_latex_labels{$key} = q|9.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:paw_tutorial/;
|
|
$external_latex_labels{$key} = q|35.11|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:first_task/;
|
|
$external_latex_labels{$key} = q|5.10.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:unset/;
|
|
$external_latex_labels{$key} = q|5.8|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_cell_optimization/;
|
|
$external_latex_labels{$key} = q|35.1.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:tddft/;
|
|
$external_latex_labels{$key} = q|14|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:procgrp/;
|
|
$external_latex_labels{$key} = q|D.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:tddft-printable/;
|
|
$external_latex_labels{$key} = q|14.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:basis/;
|
|
$external_latex_labels{$key} = q|7|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:nwmd/;
|
|
$external_latex_labels{$key} = q|31|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/eq:b3/;
|
|
$external_latex_labels{$key} = q|35.4|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:charge/;
|
|
$external_latex_labels{$key} = q|5.11|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:paw_tasks/;
|
|
$external_latex_labels{$key} = q|35.3|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:sample/;
|
|
$external_latex_labels{$key} = q|B|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:mcscf/;
|
|
$external_latex_labels{$key} = q|17|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:geom/;
|
|
$external_latex_labels{$key} = q|6|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:nwmdseg6/;
|
|
$external_latex_labels{$key} = q|34.7|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tablexc/;
|
|
$external_latex_labels{$key} = q|11.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/selcitab/;
|
|
$external_latex_labels{$key} = q|18.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:zcoord/;
|
|
$external_latex_labels{$key} = q|6.5|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:tolguess/;
|
|
$external_latex_labels{$key} = q|10.6|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:mcscfvectors/;
|
|
$external_latex_labels{$key} = q|17.6|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:syntax/;
|
|
$external_latex_labels{$key} = q|2.4|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:dftconv/;
|
|
$external_latex_labels{$key} = q|11.7|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:prepare/;
|
|
$external_latex_labels{$key} = q|30|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:stepper/;
|
|
$external_latex_labels{$key} = q|21|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_steepest_descent/;
|
|
$external_latex_labels{$key} = q|35.1.13|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:latticeparam/;
|
|
$external_latex_labels{$key} = q|6.7|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:level/;
|
|
$external_latex_labels{$key} = q|10.14|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/orbloc/;
|
|
$external_latex_labels{$key} = q|10.15|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:fragguess/;
|
|
$external_latex_labels{$key} = q|10.5.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/smear/;
|
|
$external_latex_labels{$key} = q|11.8|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_nose/;
|
|
$external_latex_labels{$key} = q|35.6.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:mp2-printable/;
|
|
$external_latex_labels{$key} = q|16.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:scf/;
|
|
$external_latex_labels{$key} = q|10|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:dft/;
|
|
$external_latex_labels{$key} = q|11|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:vectors/;
|
|
$external_latex_labels{$key} = q|10.5|;
|
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$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:nbo/;
|
|
$external_latex_labels{$key} = q|37.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:adapt/;
|
|
$external_latex_labels{$key} = q|10.3|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_CP/;
|
|
$external_latex_labels{$key} = q|35.1.7|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:inputsyntax/;
|
|
$external_latex_labels{$key} = q|15.4|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:database/;
|
|
$external_latex_labels{$key} = q|3.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:nwmdseg3/;
|
|
$external_latex_labels{$key} = q|34.4|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:etrans/;
|
|
$external_latex_labels{$key} = q|27|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:nwafilenames/;
|
|
$external_latex_labels{$key} = q|31.1.3|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:etransvectors/;
|
|
$external_latex_labels{$key} = q|27.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_wavefunction_expander/;
|
|
$external_latex_labels{$key} = q|35.1.12|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:qmmm/;
|
|
$external_latex_labels{$key} = q|33|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:nwmdseq/;
|
|
$external_latex_labels{$key} = q|34.8|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:hess/;
|
|
$external_latex_labels{$key} = q|24|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/tbl:nwmdseg1/;
|
|
$external_latex_labels{$key} = q|34.2|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/eq:b6/;
|
|
$external_latex_labels{$key} = q|35.6|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_cp/;
|
|
$external_latex_labels{$key} = q|35.8|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:analysis/;
|
|
$external_latex_labels{$key} = q|32|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pspw_CP_constraint/;
|
|
$external_latex_labels{$key} = q|35.1.8|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:start/;
|
|
$external_latex_labels{$key} = q|5.1|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:pygeom/;
|
|
$external_latex_labels{$key} = q|36.3.10|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:mp2vectors/;
|
|
$external_latex_labels{$key} = q|16.5|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
$key = q/sec:selci/;
|
|
$external_latex_labels{$key} = q|18|;
|
|
$noresave{$key} = "$nosave";
|
|
|
|
1;
|
|
|