[molpro-user] CI restart problem

Gabriel Freitas gabrielnfreitas at gmail.com
Sun Sep 7 17:06:21 BST 2014

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.




*memory,60,MnosymR1=1.34344609 ang,geometry={          H;

(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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