[ASAP] Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation

Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00257

Source: Journal of Chemical Theory and Computation - June 30, 2023 Category: Chemistry Authors: Abdallah Ammar, Anthony Scemama, and Emmanuel Giner Source Type: research