TURBOMOLE Users Forum
TURBOMOLE Modules => Mpgrad and Rimp2 => Topic started by: Stefan on May 05, 2008, 06:48:46 PM
-
I have optimized a structure employing the MP2 approach with the RI but without the frozen core approximation. Now I would like to carry out a bsse calculation employing the jobbsse script of TM (5.91). Regardless it seems that the jobbsse script employs the frozen core approximation because I found following notice in the rimp2.out.A_ghostB file:
number of orbitals : 76
number of non-frozen orbitals : 74
number of virtual orbitals : 69
number of non-frozen virtual orbitals : 69
number of occupied orbitals : 7
number of non-frozen occupied orbitals : 5
Furthermore, in the control file can always be found after the calculation:
$freeze
implicit core= 4 virt= 0
Before starting the CP-calculation implicit core was set to zero in the control file.
Is their a workaround or is it already fixed in newer TM versions.
Best regards, Stefan
-
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
-
Thank you for your help.
Best Regards, Stefan