06-Geometry.org

Geometry optimization

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Introduction

In this section, we will perform a gemetry optimization of thioformaldehyde ((H₂CS) in the excited state. Now that you are experts in running excited state calculations with Quantum Package and CHAMP, you can run a two state calculation for thioformaldehyde using a given TREXIO file CSH2.trexio file containing molecular orbitals.