Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
![Electronic Structure - Methods Electronic Structure - Methods](https://gagliardigroup.uchicago.edu/wp-content/themes/gagliardi-bootstrap/assets/img/icons-research/Electronic_Structure_Methods_teal.png)
Full Citation
M. R. Hennefarth, M. R. Hermes, D. G. Truhlar, and L. Gagliardi, Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory, J. Chem. Theory Comput., 2024, 20, 3637–3658. DOI: 10.1021/acs.jctc.4c00095