NAME¶
xtp_basisset - Part of the VOTCA package
SYNOPSIS¶
xtp_basisset [OPTIONS]
xtp_basisset [–help]
DESCRIPTION¶
Creates votca xml basissetfiles from NWCHEM basissetfiles
OPTIONS¶
options:
-h, --help show this help message and exit
-f, --input INPUT NWchem file containing the basisset or
Turbomole folder with element names.
-o, --outputvotca OUTPUTFILE Path of votca outputfile
-t, --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.