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#1 2022-12-21 15:35:15
- Daniel24
- Member
- Registered: 2022-12-21
- Posts: 1
How to perform a ROHF calculation?
Hello I'm new to Molcas and did not find any example inputs for calculate a ROHF calculation with Molcas. I wanted to compare the results of an UHF and a ROHF calculation for Li. Do you have any idear how the input should look like for the ROHF calculation.
Thanks for your help.
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#2 2022-12-22 10:50:22
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,202
Re: How to perform a ROHF calculation?
You could do a CASSCF with 1 active electron in 1 active orbital.
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