Author Topic: calculation ri-mp2/aug-cc-pVTZ for the second period  (Read 11922 times)

juanjo

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calculation ri-mp2/aug-cc-pVTZ for the second period
« on: January 23, 2008, 06:55:43 pm »
Hello:
I'm trying to run calculations for SiNCS in ri-mp2 level. When I use the aug-cc-pVDZ basis set the calculation is ok but when I want to use the aug-cc-pVTZ basis set the rimp2prep.out has this error:
---------
 ...trying to read auxbasis-sets just specified...

  basget ABEND : basis set with nickname s cc-pVTZ-spd-kernel
  is not contained within file auxbasis

  missing auxiliary basis

 cbas problem
------------
I did some tests and I noticed that this error only appear in the elements of the second period (Si, P, S, Cl). The calculation runs well for other elements.
Kind regars!!   
« Last Edit: January 23, 2008, 08:19:57 pm by juanjo »

uwe

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Re: calculation ri-mp2/aug-cc-pVTZ for the second period
« Reply #1 on: January 23, 2008, 09:38:34 pm »
Hi,

the auxiliary basis set for those elements is included in the basis set library, the problem lies within the meanwhile obsolete rimp2prep. Please use define instead to assign the cbasen:

In the last menu of define, enter mp2 and then cbas. You will get a menu very similar to the usual basis set  menu. define is usually able to assign the correct auxiliary basis set automatically for Dunning basis sets. That is for rimp2 calculations. You can enter cc2 instead of mp2, then again cbas. In the section ricc2 enter mp2 for RI-MP2 energy calculations with the module ricc2. For geometry optimizations, you have to enter geoopt mp2 in addition.

Regards,

Uwe
« Last Edit: January 23, 2008, 09:51:29 pm by uwe »

juanjo

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Re: calculation ri-mp2/aug-cc-pVTZ for the second period
« Reply #2 on: January 24, 2008, 10:42:15 am »
Thank you!!
If I use define script the basis is assigned correctly, but the problem appears when I try to use tmole script to make control file.

uwe

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Re: calculation ri-mp2/aug-cc-pVTZ for the second period
« Reply #3 on: January 24, 2008, 04:56:21 pm »
Hi,

true, tmole uses define for RI-CC2 input generation, but still uses rimp2prep for RI-MP2. In that case I guess you have to do the input without tmole.

Regards,

Uwe

juanjo

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Re: calculation ri-mp2/aug-cc-pVTZ for the second period
« Reply #4 on: January 24, 2008, 07:33:40 pm »
Ok, thank you very much for your help!!
Regards!

juanjo

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Single point calculation RI-MP2
« Reply #5 on: January 28, 2008, 05:07:02 pm »
Hello:
Iīm trying to do a single point calculation (energy calculation) for the RI-MP2 level and I obtain two error files: GEO_OPT_FAILED and not.converged. I am not optimizing the geometry, so I donīt know why I obtain these files. Anyway, the program give a result of the energy. Is this result correct? Am I doing anything badly?
Regards!!

uwe

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Re: calculation ri-mp2/aug-cc-pVTZ for the second period
« Reply #6 on: January 28, 2008, 09:47:40 pm »
Hi,

what did you do? To do single-point energies, you have to run

  • define
    • add coords with a coord
    • desy for symmetry detection
    • choose basis set with b all aug-cc-pVTZ
    • generate start orbitals with eht
    • go in the mp2 or cc2 menu as described before
  • dscf for a Hartree-fock ground state energy calculation to get converged MOs (or consider to use RI-JK with ridft, aug-cc-pVTZ is large enough to get a very good efficiency with RI-JK, as long as your structure is not too large)
  • rimp2 or ricc2 (depending on what you have chosen in define: mp2 or cc2)

The GEO_OPT_FAILED files, etc. could come from a previous geometry optimization. Check the date of the files if they are old or new. Only jobex writes those files, so a geometry run has been done at some time in that directory.

Regards,

Uwe

juanjo

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BSSE
« Reply #7 on: January 29, 2008, 05:08:00 pm »
Hello:
I am sorry but I have the last question; I am beginner using turbomole. I want to do a single-point energy with BSSE in rimp2 level. Which program must I use: bsseenergy or jobbsse?? Does bsseenergy accept options?
Thank you very much!!!!