Author Topic: B2-PLYP never works  (Read 5128 times)

Arrepiadd

  • Jr. Member
  • **
  • Posts: 12
  • Karma: +0/-0
B2-PLYP never works
« on: February 22, 2008, 10:37:07 am »
Hello everyone!

I am a newcomer to Turbomole (just a month or so) and I have been trying to use B2-PLYP functional. However, I can't seem to get it to work (I am trying in Turbomole 5.10, which has it).
Whenever I chose this basis set, I start jobex and, after a while I get this error message in job.1:
 This functional is not supported by <dabc>
 LHF gradients not implemented !

 MODTRACE: no modules on stack

 Unsupported functional nfun > 13
 grad ended abnormally
error in gradient step (1)

If I just go to the control file and change the functional from B2-PLYP to B3-LYP (and touch nothing else) the jobex goes on and eventually gets the job done.
I've tested this with several input files. The latest one was just methane, can't get that one wrong... B2-PLYP failed once again, B3-LYP finished the calculation in less than 10 seconds.
Does anyone have an idea of what might be wrong?
Is it my problem, or some weird thing with the functional?

Thanks in advance,
Daniel

antti_karttunen

  • Sr. Member
  • ****
  • Posts: 204
  • Karma: +1/-0
Re: B2-PLYP never works
« Reply #1 on: February 22, 2008, 11:15:51 am »
Hello,

B2-PLYP can only be used to perform single-point calculations in the current version, so you cannot use jobex to run the job. You must first run dscf and after that rimp2 or ricc2. More information can be found from the manual (pp. 116-117).