Computational Chemistry, orca, programs

Calculations with Orca

This is a very quick post on how to run a calculation in Orca. In this case, it is an optimization of the iridium pentachloronitrosyl anion. This was a post that I wrote for my research group to encourage the use of Orca for quantum mechanical calculations. I will write this up further in due course.

For more detailed information, check out the Orca manual and the Orca Input Library.

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