inactive electrons in GUGA

Posted by Alexander Thiel on February 06, 2003 at 13:00:22:

Hello,

I am trying to set up the input for a MRCI calculation, but I seem to misunderstand what GUGA does. Can anyone tell me the difference between this GUGA input

Electrons
14
Inactive
2 0 0 0
Active
3 1 1 0

and this one

Electrons
10
Active
3 1 1 0

The former version is generating more (too many?) configurations with Molcas 5.0

Regards,

Alexander Thiel

Follow Ups:

• Re: inactive electrons in GUGA Per-Olof Widmark 14:29:25 2/06/03 (0) 130.235.29.84

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: Hello, : I am trying to set up the input for a MRCI calculation, but I seem to misunderstand what GUGA does. Can anyone tell me the difference between this GUGA input : Electrons : 14 : Inactive : 2 0 0 0 : Active : 3 1 1 0 : and this one : Electrons : 10 : Active : 3 1 1 0 : The former version is generating more (too many?) configurations with Molcas 5.0 : Regards, : Alexander Thiel