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Pavlo Solntsev

If your ground state is a closed-shell singlet, why do you need ROHF? If your ground state is not a singlet why do you need RHF?

I would recommend you to use RHF and UHF. At least it may be useful in case of spin-contamination.


On Tue May 6 '14 10:04am, Siddheshwar Chopra wrote
>Dear Firefly Users,
>Could anyone point out the differences between the RHF and ROHF on the basis of CPU times? I read on some other forum that both of these time scale by N^4. But I need to know say for all the parameters left same, how much do they differ in CPU time? I wish to study the neutral molecules using RHF and ROHF (with same parameters) both. Can I compare their computational results: HOMO-LUMO etc. properties?


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