Hi,
jobbsse can be started with the -setup option. It will generate all input files for the BSSE calculation. You can, after that step, change the input files, e.g.:
for i in *
do
if [ -d $i ] ; then
cd $i
kdg freeze
cd ..
fi
done
This will remove the $freeze keyword from all control files in all subdirectories. Start e.g.
jobbsse -rimp2 -geo
afterwards to do a BSSE corrected geometry optimization with RI-MP2, or
jobsse -rimp2
to start a single-point BSSE calculation for the given structure.
jobbsse in Turbomole 5.9.1 was a little bit complicated to use,
jobbsse in Turbomole 5.10 has been partly rewritten and is (in my opinion) much easier to use now. Especially the
-setup option runs very nicely in 5.10 since it generates the input files automatically if you do:
- call define and enter the geometry menu
- say frag and witch it on. Assign the fragment number to each atom.
- accept or change the default input, e.g. switch on or off RI-MP2, RI-CC2, DFT, etc.
- call jobbsse -setup
- change the input in the directories *gosts, monomer*, original and supermol
- run jobbsse with the usual options. It will not redo the initial setup-step, and the input files will not be changed
Regards,
Uwe