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Questions related from Olha 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...
12 May 2017 2,827 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 6,470 3 View
I began running IRC calculations from the optimized TS. Before starting irc I did frequency calculation which confirm that my Ts is stationary point and the first frequency is negative. But IRC...
30 November 2016 9,300 6 View
I have a problem with QST2 calculations. My job has failed with error: Old curvilinear step not converged, using linear step. I compare initial geometries, atoms of the reagent and product are in...
16 November 2016 3,258 6 View
