Zubair Sadiq

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Questions related from Zubair Sadiq

In UDFT optimization, what is the energy order between different spin states of Fe and Co's?

For Fe (Singlet, Triplet, Quintet) and Co (Doublet, Quartet), what is the correct energy order between Fe and Co's spin states in Gaussian after geometry optimization by UDFT?

05 September 2023 8,257 0 View

How I can calculate HOMO and LUMO from .log file from Gaussian? Followings I have used:#P B3LYP/6-31G* Opt Freq Pop=(Regular,NBORead) Density=Current?

I am optimizing complexes and used the following as parameters #P B3LYP/6-31G* Opt Freq Pop=(Regular,NBORead) Density=Current. How I can find HOMO LUMOs in .log file from Gaussian?

17 August 2023 2,063 5 View