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#1 2020-11-22 18:30:08
- ruslan
- Member
- Registered: 2020-10-29
- Posts: 5
Dyson orbitals
Dear users!
I know we can calculate Dyson orbitals and even Dyson norms using MOLCAS. Is it possible to calculate the total photoionization cross section in Megabarn?
Maybe you know the parser or script? I know EzDyson... But it is only for Q-Chem...
thank you!
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#2 2021-01-30 09:47:56
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,079
Re: Dyson orbitals
Check the DYSON keyword for RASSI. For the cross section you'll probably have to apply some unit conversion.
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