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XTP_MAKEAUXBASIS(1) User Commands XTP_MAKEAUXBASIS(1)

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 bugs@votca.org
xtp_update, version 1.5

Creates votca xml aux-basissetfiles from votca basissetfiles

optional arguments:

show this help message and exit
xtp basissetfile
optional file to write basisset to
Cutoff at which basisfunctions are grouped together in deviation from the arithmetic mean; Default 0.1
Cutoff for very localised basisfunctions; Default 60
Print out only the element specified
maximum angular momentum in aux basisset: Default:4

SEE ALSO

http://www.votca.org/

February 2019 xtp_makeauxbasis 1.5