Wednesday 12 October 2011

Orbitals, example

Here is an example for automatic plotting of orbitals with Turbomole and VMD, as I explained in the last post.

What I am showing are the frontier orbitals of an adenine-thymine stack inside of DNA. The calculations were QM/MM calculations where the eletrons of the two bases were treated quantum mechanically and the remaining DNA and waters were considered as point charges. The orbitals are shown in order of decreasing energy with a qualitative label below them.

Thymine - π*

Adenine - π* (LUMO)

Adenine - π (HOMO)

Thymine - π

Adenine - π

Adenine - π

Adenine - n

Thymine - π

Thymine - n

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