xtp_basisset1
Part of the votca package
Usage
xtp_basisset [OPTIONS]
xtp_basisset [--help]
Overview
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.
Releases
3 releases since Debian 11 (Bullseye); the text changed 2 times.
--help until Debian 11 (Bullseye);
--input until Debian 11 (Bullseye);
--outputvotca until Debian 11 (Bullseye);
--turbomolebasisset until Debian 11 (Bullseye);
-f until Debian 11 (Bullseye);
-h until Debian 11 (Bullseye);
-o until Debian 11 (Bullseye);
-t until Debian 11 (Bullseye).