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#1 2017-07-31 01:46:27

David
Member
Registered: 2017-05-16
Posts: 7

Molcas calculation about state average

When I use SA=2,can I specifically aim at root2 and root3 instead of root 1.2?

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#2 2017-07-31 14:34:16

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 269

Re: Molcas calculation about state average

Yes. Read the description of the CIRoot keyword (which you must use anyway, because there's no such thing as "SA=2" as far as I know).

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#3 2017-09-13 13:52:41

limanni
Member
Registered: 2015-11-09
Posts: 5

Re: Molcas calculation about state average

Yes. As Ignacio said you play with CIROOT keyword. In your example it would be:

CIROOT
2 3      !The "2" say you want two roots. The "3" says that the matrix containing the roots you are targeting is 3 -- basically from 1 to 3 -- . I did not add a third entry intentionally
2 3      !These are labels for root2 and root3 you are referring to
0.5 0.5 !weights used for the 2-states

Hope it helps.

Giovanni

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