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Questions related from Olga Kovalenko
What keywords should I specify to calculate first four singlets and first four triplets? Can I calculate them simultaneously? If I write Root=3 Singlet I´ll obtain third singlet or all excited...
05 May 2017 3,326 2 View
I need to do CI calculation but without modifying molecular orbitals. I've tried to write iop(5/7=-1) but it didn't work. May you tell me what keyword I should use in this case? Thank you in advance.
04 April 2017 1,982 3 View
I want to see how in the spiropyran molecule orbitals of the carbon atom changes during the rehybridization. But now I have only localized bond orbitals. Is it possible to obtain in Gaussian...
02 February 2017 2,224 4 View
