Submitted by Amanda Reig / Ursinus College on Thu, 04/04/2024 - 13:53
My Notes

Frank Neese was honored with the 2024 ACS Award in Inorganic Chemistry for outstanding accomplishments in combining high-level theory with experiment to obtain insight into the properties and reactivities of transition-metal complexes and metalloenzymes. 

His major contributions to the field have been through the development and dissemination of his free computational modeling software program ORCA, which is used by thousands of researchers across the fields of inorganic and bioinorganic chemistry.

Learning Goals

To learn to create input files and perform DFT calculations using the Orca computational modeling software program.

Implementation Notes

ORCA is a free software package available for both educational and research use. It can be used to introduce students to computational chemistry and its many applications, or as an aid in research projects. The greatest asset of ORCA is its modules designed to simulate a wide rage of spectroscopic values, including IR, Raman, UV-Vis, CD/MCD, EPR< NMR, and Mossbauer. 

The ORCA team has developed a series of tutorials designed to help anyone begin to use the ORCA program. These could be used on an individual basis or as part of a class or lab exercise.

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