Publications

The Use of Effective Core Potentials with Multiconfiguration Pair-Density Functional Theory
Minnette, William E. III, Hoy, Erik P., Sand, Andrew M.
J. Phys. Chem A, 128, 6555

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Li Manni, Giovanni, Fdez. Galván Ignacio, et al.
J. Chem. Theory Comput., 19, 6933

Analytic gradients for compressed multistate pair-density functional theory
Bao, Jie J., Hermes, Matthew R., Scott, Thais R., Sand, Andrew M., Lindh, Roland, Gagliardi, Laura, Truhlar, Donald G.
Mol. Phys., 120, e2110534

A multiconfiguration pair-density functional theory-based approach to molecular junctions
Sand, Andrew M., Malme, Justin T., Hoy, Erik P.
J. Chem. Phys., 155, 114115

Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states
Scott, Thais R., Oakley, Meagan S., Hermes, Matthew R., Sand, Andrew M., Lindh, Roland, Truhlar, Donald G., Gagliardi, Laura
J. Chem. Phys., 154, 074108

Analytic gradients for state-averaged multiconfiguration pair-density functional theory
Scott, Thais R., Hermes, Matthew R., Sand, Andrew M., Oakley, Meagan S., Truhlar, Donald G., Gagliardi, Laura
J. Chem. Phys., 153, 014106

Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals
Sand, Andrew M., Kidder, Katherine M., Truhlar, Donald G., Gagliardi, Laura
J. Phys. Chem. A, 123, 9809