Computational Chemistry, orca, programs

Calculations with Orca

 

Update 8 July 2017: Please note that the latest version of Orca (4.0) uses a slightly different format for basis set and ECP assignment. Check the Orca Forum, Orca Input Library, or the Orca 4.0 manual for more information. 

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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