[molpro-user] CI restart problem

[Andy May]

Gabriel,

According to:

http://www.molpro.net/info/2012.1/doc/manual/node300.html

this is only implemented for closed shell methods (irrespective of 
whether the problem itself is closed shell). If you try replacing with 
cisd, i.e.:

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;}
{cisd;core,5;closed,7;wf,18,1,0;save,5400.1,5401.1,1}
{cisd;wf,18,1,0;start,5400.1,1}

then it does indeed converge in a single iteration.

Best wishes,

Andy

On 16/09/14 23:41, Gabriel Freitas wrote:
> Dear Andy,
>
> I tried again with the pre-compiled mpp code (patchlevel 12). Now the
> job doesn't crash, but the second CI seems to start from scratch, that
> it, the number/time/energies of iterations are the same as the first CI
> (I expected it to converge in a single iteration, since the CI guess
> vector is already converged). It happens in the closed and open-shell cases.
>
> Am I missing something?
>
> Best regards,
>
> Gabriel
>
> 2014-09-16 6:50 GMT-03:00 Andy May <MayAJ1 at cardiff.ac.uk
> <mailto:MayAJ1 at cardiff.ac.uk>>:
>
>     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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