inactive electrons in GUGA


[ Molcas user's WWWBoard ]

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:



Post a Followup

Name:
E-Mail:

Subject:

Comments:


[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]