Size restriction in GUGA ?


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Posted by David Smith on June 05, 2000 at 14:16:20:

I was trying to do some MRCI calculations recently and I ran into some problems with GUGA
For example, if I run in D2h on 8 active orbitals(acetylene):

&GUGA &END
Electrons
10
Spin
1
Symmetry
8
CIALL
1
Active
2 1 0 1 0 1 2 1
End of Input

Everything is fine.

However, if I increase to 10 'Active' orbitals (3 1 0 1 0 1 3 1) the job goes nowhere and,
after the initial set-up I get:

Number of Vertices 155 131
*** (W)-level message ERRMSG03 ***
The error message can not be found in the data base.
Prefix = CIALL , ErrNo. = 1

STOP 20


Is there a (coded) limit to the size of CI problem that can be handled by GUGA ?

I am running on a dual PII with 512MB RAM and 6Gb of scratch space.



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