Simulating photophysical properties of inorganic and organic complexes have been made easier by the quantum chemistry package known as ORCA (especially in the latest versions from 5.0 and on). A compilation of techniques and experiences working on inorganic complexes with a High-Performance Computing (HPC) environment is presented in this poster as a guide for those who want to simulate photophysical properties such as UV-Vis absorption, infrared, fluorescence, phosphorescence, electro paramagnetic resonance and Raman spectroscopy. The information compiled for this poster is intended to be a starting point for those interested in research aimed at photophysical modeling. From choosing the crystal structures from various databases or designing them from known models, writing scripts to speed up the process, to using ORCA for the simulations of photophysical properties on an HPC.

Simulating photophysical properties of organometallic complexes using post-Hartree-Fock methods in a high-performance computing environment.

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.