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#1 2020-01-21 20:04:34
- mubaoinam
- Member
- Registered: 2020-01-21
- Posts: 2
Restrict RAS1 to RAS3 excitation
Is it possible to restrict excitation from RAS1 to RAS3 and only allow excitation from RAS1 to RAS2 and RAS2 to RAS3 excitation in the RASSCF program?
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#2 2020-01-21 20:09:01
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Restrict RAS1 to RAS3 excitation
Hmm... But RAS1 to RAS2 *and* RAS2 to RAS3 is equivalent to RAS1 to RAS3. If you want to restrict the configurations such that simultaneous holes in RAS1 and electrons in RAS3 are not allowed, I don't think that's possible with RAS, maybe with GAS.
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#3 2020-01-21 20:29:21
- mubaoinam
- Member
- Registered: 2020-01-21
- Posts: 2
Re: Restrict RAS1 to RAS3 excitation
This is what I actually mean, to restrict simultaneous holes in RAS1 and electrons in RAS3. How can this be achieved with GAS? Could you please provide an example?
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#4 2020-01-22 12:42:17
- nikolay
- Member
- From: Stuttgart
- Registered: 2016-03-21
- Posts: 54
Re: Restrict RAS1 to RAS3 excitation
I don't think it is possible to get rid of RAS1->RAS3 with GAS as well.
In GAS we control cumulative minimal and maximal number of electrons in all active spaces "up to" the current one.
It means that we don't know from where RAS3 electrons originate.
It would neither be possible if we would control minimal and maximal number of electrons in each active space.
On the other hand with GAS one can have RAS2 plus RAS1->RAS3 only...
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