added https://github.com/polyluxus/tools-for-g09.bash/issues/20
The script now detects the gen keywords and substitutes them with ChkBasis to retrieve specified manual basis set information from the checkpointfile. It issues warnings, if there might be any problems.
added some more example files due to testing
updated version number/ date in all files (even though nothing might have changed)
Correct error (no
chk
) will be displayed.Correct basefilename (added
nbo6
suffix) is used.No more empty suffixes, by default only use
<filename>.freq.com
The script now detects the
gen
keywords and substitutes them withChkBasis
to retrieve specified manual basis set information from the checkpointfile. It issues warnings, if there might be any problems.