[molpro-user] CI restart problem

[Andy May]

Gabriel,

I tried locally and your input ran fine with latest 2012. I suspect this 
is the same issue that I've just written to Jacek about; if so please 
update your Molpro install.

Best wishes,

Andy

On 07/09/14 17:06, Gabriel Freitas wrote:
> Dear Molpro users/developers,
>
> I'm trying to use a converged CI wavefunction (more specifically, the ci
> vectors) as a guess for another CI calculation.
>
> Even working with a closed-shell, very small system in a same geometry,
> the program crashes asking for an impossibly large amount of memory.
>
> One example below. The same output is given even if I change same
> options in mrci saving/starting.
>
> I appreciate very much any help.
>
> Regards,
>
> Gabriel
>
> *INPUT*
> /memory,60,M
> nosym
> R1=1.34344609 ang,
> geometry={
>            H;
>            S,1,R1;}
> basis=aug-cc-pV(T+d)Z
> {rhf;wf,18,1,0;}
> {mrci;core,5;closed,7;wf,18,1,0;save,5400.1,5401.1,1}
> {mrci;wf,18,1,0;start,5400.1,1}/
>
> *OUTPUT*
> (after converging first ci)
> / Wavefunction saved on  5400.1
>
>   Internal configurations saved on 5401.1/
>
> (second CI, after some lines)
>
> / Number of p-space configurations:   1
>
>   Overlap between present and previous reference vectors
>                     1
>           1     1.0000000
>   insufficient memory available - require     112652603903961664  have
>                59999239
>   the request was for real words/
>
>
>
>
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