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Questions related from Serge Lavoie
I am trying to follow Kutateladze protocol for relativistic force field calculation (10.1021/acs.joc.5b00619). In the supporting information, a typical input file is given which I used with very...
17 September 2018 7,152 3 View
For ab initio calculation, one need to give the spin state of the molecule. With a cationic molecule like CH3(COH)CH3 (protonated acetone), does the spin state is singlet or doublet? I would have...
24 October 2014 3,254 5 View
