[molpro-user] Cosmo model
Ricardo Mata
ricardo.mata at gmail.com
Tue Nov 1 09:48:04 GMT 2011
Dear Lilianna,
The COSMO model in Molpro has not, to date, been implemented for use with CASSCF calculations.
Best wishes,
Ricardo
On Oct 31, 2011, at 6:54 PM, lilianna bryjko wrote:
> Hi,
>
> I would like to ask if it is possible to employ COSMO model for Multi calculations. When I have an input:
>
> hf
> orbital,2100.2
>
> cosmo;
> rad,O,1.72;
> rad,H,1.30;
> rad,C,2.00;
> rad,N,1.83;
>
> I get error message: This may be a directive for command HF-SCF or a global directives or a procedure.
> Please enclose command and associated directives by curly brackets: {HF-SCF;...}
>
> With curly bracket it is working for HF. When I try employ it for CASSCF calculations, cosmo is not known. How to do COSMO a global directive in my input.
>
> Best wishes,
>
> Lilianna
>
>
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> Molpro-user at molpro.net
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