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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2017-07-31 01:46:27
- David
- Member
- Registered: 2017-05-16
- Posts: 85
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: 1,085
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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