Kafoumba Bamba

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Questions related from Kafoumba Bamba

How to perform NLMO calculation of ruthénium complexes?

I have some difficulties to get the natural localized molecular orbital NLMO of ruthenium complexes and I would like someone to help me handle that issue. when I perform the calculation by...

04 April 2016 9,904 14 View

How can I perform an optimization of a complex of ruthenium at B3LYP/LANL2DZ without breaking metallic bonds?

I'm computationally working on ruthenium azopyridine complexes, with GaussView and Gaussian 03. unfortunately, all calculation end up with metallic bonds broken although I do use...

10 October 2014 8,701 5 View