Author Topic: jobbsse with rimp2  (Read 184 times)

cat_1

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jobbsse with rimp2
« on: August 25, 2020, 02:00:23 pm »
Hi, I am beginner of Turbomole.

could you please tell me how to calculate jobbsse with rimp2 ?

To calculate BSSE by countepoise with rimp2 on Turbomole,
Should I calculate (1) dscf , then (2) rimp2 ?
I calculated directly rimp2 with bsse. Because jobbsse has scf, not dscf. ( jobbsse -h, then found scf. not dscf.)

What I have done was as follows;
define, a coord, desy, ired, frag on, b all def2-TZVP, eht.
Then, at the command line,
jobbsse -setup
. Then ghost atoms were appeared.
So,  at the jobscript,
jobbsse -ri -level -mp2 > jobex.out
.

Then the error was occurred.

---
 use the command  'actual -r'  to get rid of that


========================
 internal module stack:
------------------------
    bsseenergy
    turbo_setup
========================

---

Could you please tell me how to solve this problem ?
Thank you very much in advance.

Arnim

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Re: jobbsse with rimp2
« Reply #1 on: September 01, 2020, 10:48:11 am »
Hello,

which version are you using? The rimp2 module is outdated and is not shipped in recent Turbomole versions anymore. The whole RI-MP2 capabilities are included in the ricc2 module. The settings can be done in the cc sub-menu of define. You should try to use that.

Cheers,
Arnim


cat_1

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Re: jobbsse with rimp2
« Reply #2 on: September 02, 2020, 11:37:38 am »
Hello. Thank you very much for telling. We use Turbomole 7.3. So, you meant recent version of Turbomole isn't shipped rimp2.
So... then, if I understood correctly, first I need to use "define" then assign rimp2 from ricc. After that, I should use "jobbsse -ri -level -mp2 > jobex.out" ? If it is stupid question, I apologize.