RASSCF big basis

Posted by Balazs Hajgato on June 11, 2002 at 18:04:10:

Hi All,

I would like to calculate a relatively small molecule with cas(12,10) and with basisset cc-pVQZ. I have 365 basis functions no symmetry and open shell singlet. The problem is that the RAS does not wnat to converge. I've tried the previous SCF calculation with arbitrary occupation numbers, but after a while the Ras started to diverge. I've tried with a small cas(2,2) and a following cas(12,10) calculation, but the picture was the same. Does anybody have any suggestion?

e-mail: hajgato(at)iris.inc.bme.uh

Follow Ups:

• Re: RASSCF big basis Balazs Hajgato 12:48:33 6/14/02 (0) 152.66.63.72
• Re: RASSCF big basis Coen de Graaf 11:09:50 6/13/02 (0) 193.144.22.207
• Re: RASSCF big basis Roland Lindh 05:11:57 6/12/02 (0) 133.11.70.190
• Re: RASSCF big basis balazs hajgato 18:05:30 6/11/02 (0) 152.66.63.72

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: Hi All, : I would like to calculate a relatively small molecule with cas(12,10) and with basisset cc-pVQZ. I have 365 basis functions no symmetry and open shell singlet. The problem is that the RAS does not wnat to converge. I've tried the previous SCF calculation with arbitrary occupation numbers, but after a while the Ras started to diverge. I've tried with a small cas(2,2) and a following cas(12,10) calculation, but the picture was the same. Does anybody have any suggestion? : e-mail: hajgato(at)iris.inc.bme.uh