In this talk I will reminisce about my interactions with Berny Schlegel during our graduate studies at Queen's University, and discuss different paths of research in theoretical computational chemistry, and then examine the question �How can one predict the spin orientation in space?� from the viewpoint of extracting a qualitative picture on the basis of electronic structure calculations.

In search of a qualitative picture from electronic structure calculations: How to predict the spin orientation in space

244th National Meeting (2012)

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