Size restriction in GUGA ?

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.

Follow Ups:

• Re: Size restriction in GUGA ? R. Lindh 17:14:19 6/14/00 (0) 130.235.28.62

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: 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.