From Energies to Geometries: Development and Validation of a Robust yet Accurate Tool for Explicitly Correlated Structural Optimizations at an Affordable Cost

Journal:

The Journal of Physical Chemistry Letters

Published:

2025-12-08

DOI:

10.1021/acs.jpclett.5c03312

Affiliations:

5

Authors:

3

Go to article

Institutions	Authors	Share
Scuola Superiore Meridionale (SSM), Italy	1.000000	0.33
National Interuniversity Consortium of Materials Science and Technology (INSTM), Italy	1.000000	0.33
Budapest University of Technology and Economics (BME), Hungary	0.333333	0.11
HUN-REN-BME Quantum Chemistry Research Group, Hungary	0.333333	0.11
MTA-BME Lendulet Quantum Chemical Research Group, Hungary	0.333333	0.11

Interested in Theoretical and Computational Chemistry?