Author Topic: jobbsse without frozen core for MP2  (Read 6404 times)

Stefan

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jobbsse without frozen core for MP2
« 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:
Quote
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:
Quote
$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

uwe

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Re: jobbsse without frozen core for MP2
« Reply #1 on: May 06, 2008, 03:54:27 pm »
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.:

Code: [Select]
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

Stefan

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Re: jobbsse without frozen core for MP2
« Reply #2 on: May 16, 2008, 02:05:29 pm »
Thank you for your help.

Best Regards, Stefan