[molpro-user] bug of analytic gradient calculation

[Andy May]

Wenli,

I tried to reproduce the problem with your input, but it ran correctly. 
Can you send the full output file from the input that fails, and let me 
know which version of Molpro you are using?

Thanks,

Andy

On 05/04/15 14:53, ZOUWL wrote:
> Dear developers,
>
> In the following input, if a molden file is saved between the MULTI
> and OPTG steps, the optimization calculation will crash. It seems that
> the gradients are missing.
>
> ***,test
> memory,20,m
>
> basis=3-21g
>
> geometry={
> C
> O 1 r1
> }
>
> r1 = 1.3 angstrom
>
> hf;
>
> {multi;natorb,2352.2;dm,2352.2;}
>
> !put,molden,molpro.mol;orb,2352.2;
>
> optg
> ---
>
> Best regards,
> Wenli
>
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