xtp_makeauxbasis1
Creates votca xml aux-basissetfiles from votca basissetfiles
Overview
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======== VOTCA (http://www.votca.org) ========
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THE VOTCA::XTP creator aux-basissetfiles
please submit bugs to [email protected]
xtp_update, version 1.5
Creates votca xml aux-basissetfiles from votca basissetfiles
optional arguments:
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-h, --help -
show this help message and exit
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-f BASISFILE, --basisfile BASISFILE -
xtp basissetfile
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-o OUTFILE, --outfile OUTFILE -
optional file to write basisset to
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-g GROUPING, --grouping GROUPING -
Cutoff at which basisfunctions are grouped together in deviation from the arithmetic mean; Default 0.1
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-c CUTOFF, --cutoff CUTOFF -
Cutoff for very localised basisfunctions; Default 60
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-e ELEMENT, --element ELEMENT -
Print out only the element specified
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-l LMAX, --lmax LMAX -
maximum angular momentum in aux basisset: Default:4