The application of machine learning to the modeling of materials and molecules has proven to be extremely successful in accelerating the understanding, design, and characterization of materials. A maj
This directory contains Gaussian 16 output files for capping agents and MDI-capped adducts. Geometry optimizations were performed at the B3LYP-D3/6-31G*, B3LYP-D3/CBSB7, and G4MP2 levels of theory. HF
The ab initio determination of the character and properties of electronic excited states (ES) is the cornerstone of modern theoretical photochemistry. Yet, traditional ES methods become readily imprac
Data set and trained ML models for chapter 20 "Learning Excited State Properties" of "Quantum Chemistry in the Age of Machine Learning" edited by Pavlo Dral.
