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#1 2016-04-05 13:54:23
- abid
- Member
- Registered: 2015-11-12
- Posts: 41
state-specific calculations
Hi all
How can we perform state-specific calculations instead of state average calculations???
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#2 2016-04-05 15:10:35
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: state-specific calculations
Just include a single state in the state average:
CIRoot = 1 N ; Nwhere "N" is the number of the state you are interested in (1 for ground state). Do not be surprised if it doesn't converge for N > 1 (that's one of the reasons why state averaging is used).
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