[molpro-user] CI restart problem

[Gabriel Freitas]

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,MnosymR1=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*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20140907/7e5f16b3/attachment.html>