NAME
xtp_makeauxbasis - Creates votca xml aux-basissetfiles from votca basissetfiles
DESCRIPTION
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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:
- -h, --help
-
show this help message and exit
- -f BASISFILE, --basisfile BASISFILE
-
xtp basissetfile
- -o OUTFILE, --outfile OUTFILE
-
optional file to write basisset to
- -g GROUPING, --grouping GROUPING
-
Cutoff at which basisfunctions are grouped together in deviation from the arithmetic mean; Default 0.1
- -c CUTOFF, --cutoff CUTOFF
-
Cutoff for very localised basisfunctions; Default 60
- -e ELEMENT, --element ELEMENT
-
Print out only the element specified
- -l LMAX, --lmax LMAX
-
maximum angular momentum in aux basisset: Default:4
SEE ALSO
http://www.votca.org/