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The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry

https://doi.org/10.1021/acs.jctc.3c00182

Li Manni, Giovanni ; Fdez. Galván, Ignacio ; Alavi, Ali ; Aleotti, Flavia ; Aquilante, Francesco ; Autschbach, Jochen ; Avagliano, Davide ; Baiardi, Alberto ; Bao, Jie J. ; Battaglia, Stefano ; et al ( May 2023 , Journal of Chemical Theory and Computation)

Free, publicly-accessible full text available May 22, 2024
Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

https://doi.org/10.1063/5.0039258

Scott, Thais R. ; Oakley, Meagan S. ; Hermes, Matthew R. ; Sand, Andrew M. ; Lindh, Roland ; Truhlar, Donald G. ; Gagliardi, Laura ( February 2021 , The Journal of Chemical Physics)
Analytic gradients for state-averaged multiconfiguration pair-density functional theory

https://doi.org/10.1063/5.0007040

Scott, Thais R. ; Hermes, Matthew R. ; Sand, Andrew M. ; Oakley, Meagan S. ; Truhlar, Donald G. ; Gagliardi, Laura ( July 2020 , The Journal of Chemical Physics)