[molpro-user] convergence problems with RHF

Grant Hill jghill at wsu.edu
Thu Jan 28 18:16:40 GMT 2010


It is no use playing around with the convergence of the geometry optimizer when your initial SCF energy is bouncing around like crazy. Assuming your basis set etc. is ok, perhaps you can try to improve your initial guess. One way would be to run multi first, but I've no experience of doing this on such a large system.

Additionally, why turn symmetry off and then use occ,15,24?



On 28 Jan 2010, at 06:48, Dimitri Cavalcanti wrote:

> Hello molpro users,
>    Its me again, with a help of one molpro user i solve my memory problem, but, the convergence problems with RHF, still stands. I already try numerical gradients, reduce the thrshold, reduce the convergence criteria for energy and gradient. Almost every thing that is in the manual. and i still have the same problem:
> ? Error
>  ? No convergence
>  ? The problem occurs in rhfpro
> I need to perform this calculation with RHF, so, no change in the method. Below goes my input and output:

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