NAME¶
xtp_basisset - Part of the VOTCA package
SYNOPSIS¶
xtp_basisset [OPTIONS]
xtp_basisset [–help]
DESCRIPTION¶
Creates votca xml basissetfiles from NWCHEM basissetfiles
OPTIONS¶
optional arguments:
-h, --help show this help message and
exit
-f INPUT, --input INPUT NWchem file containing the
basisset or Turbomole folder
with element names.
-o OUTPUTFILE, --outputvotca OUTPUTFILE Path of votca outputfile
-t TURBOBASIS, --turbomolebasisset TURBOBASIS For turbomole specify the
basisset that is supposed to
be extracted from Files, for
auxbasis sets the basisset
the aux basisset is supposed
to be used for.