[San Yad]

Hi !

I am just wondering which basis set should I use for organometallic compounds. I used Standard basis: 3-21G (6D, 7F) for Pr compound But unfortunately it reflects in output file that  3-21G basis sets are only available up to Xe. I also tried 6-31 * . it says that it is out of reach.

Please help me which basis set should I use for Pr compound

Rgds,
San
 

[tamim83]

If you are using Gaussian 09, there seems to be a number of basis sets that include at least the lanthanides.  The following link is to the Gaussian manual's "Basis set" page: http://www.gaussian.com/g_tech/g_ur/m_basis_sets.htm

Looks like the CEP basis sets are your best bet. 

[San Yad]

Hi !

Thanks . i use GaussView 03.  is it possible to get  CEP basis sets in GV03?

However I did not see CEP in the list. is there there any other way of giving a try for Pr compounds?

Thanks
San

[tamim83]

You'll need to add this to the input file manually.  Gaussview only gives the most commonly used options, not everything Gaussian has to offer.

I am not sure if G03 has this basis set.  You may want to look at the G09 manual to see if it is a new feature; they do list new and obsolete features there. 

[San Yad]

Hi !

Thanks.  You mean I should replace my input file  # opt rhf/6-31+g(d)  with # opt rhf/CEP. Is that correct?

I will look the manual for gaussian 09  in the mean time

[tamim83]

You mean I should replace my input file  # opt rhf/6-31+g(d)  with # opt rhf/CEP. Is that correct?

Yes.  CEP is not the full name of the basis set but you can those from the manual. 

Good Luck :-)

[San Yad]

I tried to  make change in input file accordingly.  The changes are as follows:
%mem=50MW
%nproc=1
# opt rhf/CEP-121g

After running output file about 27 mins  I got the following message in the end of output file:
 >>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(RHF) =  -199.623501345     A.U. after  129 cycles
             Convg  =    0.3716D-04             -V/T =  2.4804
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /app1/em64t/g09/l502.exe

Any suggestion please?

[San Yad]

Hi !

Any help or suggestion of the above please?

Regards
San