Author Topic: counterpoise calculation with jobBSSE  (Read 7671 times)

marcel

  • Newbie
  • *
  • Posts: 2
  • Karma: +0/-0
counterpoise calculation with jobBSSE
« on: July 03, 2008, 12:18:25 pm »
Hello everyone

since i am a newbie in this field and nobody is able to answer this question so far, i would like to post it here.
I am stuggling with setting up a counterpoise calc. using the jobBSSE script. What would i have to do
and how do i have to assign the different fragments in order to get the calc going.

Any advice is highly appreciated. Thanks in advance.

Cheers,
   Marcel

christof.haettig

  • Global Moderator
  • Sr. Member
  • *****
  • Posts: 258
  • Karma: +0/-0
    • Hattig's Group at the RUB
Re: counterpoise calculation with jobBSSE
« Reply #1 on: July 10, 2008, 11:10:46 pm »
The first step is start define and to use  the "frag" option in the geometry menu to assign  fragment numbers to all atoms of your complex.
After that you can start the jobbsse script. If you want to do CP corrected MP2 calculation, I recommend to start jobbsse first with the -setup option.
It will then only create the input files. For MP2 its often neccesary to adapt the control files generated by jobbsse (e.g. changing the number of frozen orbitals assigned by default, etc.).

Christof

muyajt

  • Newbie
  • *
  • Posts: 2
  • Karma: +0/-0
counterpoise calculation
« Reply #2 on: March 31, 2011, 12:23:41 pm »
I have some difficulties in computing BSSE
with DFT. How can I solve this problem with turbomole?
or how the frag in define works.

muyajt

Sam483

  • Jr. Member
  • **
  • Posts: 10
  • Karma: +0/-0
Re: counterpoise calculation with jobBSSE
« Reply #3 on: November 06, 2012, 12:16:49 pm »
Hi all,

Stupid question: we are agree that the -setup option has to create files right? and not read existing files?
I have a doubt now.. ???

Thanks in advance,

Cheers,

Sam483

Jandir

  • Jr. Member
  • **
  • Posts: 21
  • Karma: +0/-0
Re: counterpoise calculation with jobBSSE
« Reply #4 on: March 18, 2014, 03:15:49 pm »
I am trying employ jobbsse at system of 102 atoms, with basis def2-TZVPP(DFT level - functional pbe). After run define, my files 1_ghosts, 2_ghosts, monomer1, monomer2, original and mol are empty. My jobex is:

## ********** GEOMETRY OPTIMIZATION CC2 ********************************
     jobex -ri -c 700
#    jobex -ri -level mp2 -c 700
     jobbsse -ri ľopt
## *********************************************************************
## ********** SINGLE POINT CC2 *****************************************
#    aoforce > aoforce.out
      dscf> dscf.out
      ricc2 > adc2.out
#    jobex -c 4000 > jobex.out

## *********************************************************************
echo "FINISHED AT " `date`
##########################################

And jobsse
bsseenergy(l02) : TURBOMOLE V6.3 7 Feb 2011 at 15:58:30
 Copyright (C) 2011 TURBOMOLE GmbH, Karlsruhe


    2014-03-18 14:21:19.768


 You need to provide the details for the BSSE calculation!

 See define's geometry specification menu, option frag...
 
 ========================
  internal module stack:
 ------------------------
    bsseenergy
    bsseinp
 ========================

 (See Geometry Specification Menu, Option frag)
 bsseenergy ended abnormally
 bsseenergy ended abnormally

 
So, I could not understand what is happening.

I glad any help

Jandir

JakubV

  • Jr. Member
  • **
  • Posts: 14
  • Karma: +0/-0
Re: counterpoise calculation with jobBSSE
« Reply #5 on: July 13, 2016, 04:59:12 pm »
Hello,

I would like to ask about the BSSE corrections for the excited states (I use TDDFT for the most cases).
Should I suppose that excitation energies are rather unaffected by the BSSE?
Can you recommend me some literature investigating this topic, please?

Best regards,
Jakub

christof.haettig

  • Global Moderator
  • Sr. Member
  • *****
  • Posts: 258
  • Karma: +0/-0
    • Hattig's Group at the RUB
Re: counterpoise calculation with jobBSSE
« Reply #6 on: October 06, 2016, 05:44:48 pm »
For excited states one must be careful:

   - For charge transfer excitations which involve orbitals of both molecules in a dimer, one can easily define a meaningful counterpoise correction.
     The only good solution that I know is to make the basis set large enough so that the results are converged w.r.t. it

   - If the excitation is localized on one molecule in a dimer one can in principle calculate the CP correction as for the ground state, just that one has
     to be careful to prepare the inputs such that in all the individual calculations for the CP correction each molecule in the correct electronic state.
     This can be tricky (depends on the state) and his not be automatized in jobbsse.

Christof