Problem with frequency calculations

Posted by Mahalakshmi Sahasranaman on March 31, 2002 at 00:47:05:

Dear Molcas Users,

I have problem in calculating the frequencies of B3N anion. In MCLR input, I have
&MCLR &END
ITER
50
End of input

and it gives me the error given below :

Linear response function is computed for root no. = 1

OrdInt status: non-squared
Warning perturbation number 1 will diverge
No convergence for perturbation no: 1. Increase Iter.

Warning perturbation number 2 will diverge
No convergence for perturbation no: 2. Increase Iter.

Warning perturbation number 3 will diverge
No convergence for perturbation no: 3. Increase Iter.

Warning perturbation number 4 will diverge
No convergence for perturbation no: 4. Increase Iter.

--- Stop Module: /chem/Molcas/molcas5.0/bin/mclr.exe at Sat Mar 30 17:21:03 CST
2002 /rc= 20 ---

Please let me know how I could fix it. Thank you very much for your help.

Thanks,
Mahalakshmi

Follow Ups:

• Re: Problem with frequency calculations Roland Lindh 23:23:24 4/02/02 (0) 213.66.76.89

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: : Dear Molcas Users, : I have problem in calculating the frequencies of B3N anion. In MCLR input, I have : &MCLR &END : ITER : 50 : End of input : and it gives me the error given below : : : Linear response function is computed for root no. = 1 : OrdInt status: non-squared : Warning perturbation number 1 will diverge : No convergence for perturbation no: 1. Increase Iter. : Warning perturbation number 2 will diverge : No convergence for perturbation no: 2. Increase Iter. : Warning perturbation number 3 will diverge : No convergence for perturbation no: 3. Increase Iter. : Warning perturbation number 4 will diverge : No convergence for perturbation no: 4. Increase Iter. : --- Stop Module: /chem/Molcas/molcas5.0/bin/mclr.exe at Sat Mar 30 17:21:03 CST : 2002 /rc= 20 --- : Please let me know how I could fix it. Thank you very much for your help. : Thanks, : Mahalakshmi