[molpro-user] CI restart problem
MayAJ1 at cardiff.ac.uk
Tue Sep 16 10:50:34 BST 2014
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.
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.
> R1=1.34344609 ang,
> (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 1.0000000
> insufficient memory available - require 112652603903961664 have
> the request was for real words/
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