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The last 5 uploaded publications
Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals
Andrew M. Sand, Katherine M. Kidder, Donald G Truhlar, Laura Gagliardi (2019). Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals. , 123(45), DOI: https://doi.org/10.1021/acs.jpca.9b08134.
Article19 days agogeometries and output files for CMS-PDFT gradient paper
Jie J. Bao, Matthew R. Hermes, Thais R. Scott, Andrew M. Sand, Roland Lindh, Laura Gagliardi, Donald G Truhlargeometries and output files for CMS-PDFT gradient paper. , DOI: https://doi.org/10.5281/zenodo.6596227.
Dataset19 days agogeometries and output files for CMS-PDFT gradient paper
Jie J. Bao, Matthew R. Hermes, Thais R. Scott, Andrew M. Sand, Roland Lindh, Laura Gagliardi, Donald G Truhlargeometries and output files for CMS-PDFT gradient paper. , DOI: https://doi.org/10.5281/zenodo.6596226.
Dataset19 days agoAnalytic gradients for compressed multistate pair-density functional theory
Jie J. Bao, Matthew R. Hermes, Thais R. Scott, Andrew M. Sand, Roland Lindh, Laura Gagliardi, Donald G Truhlar (2022). Analytic gradients for compressed multistate pair-density functional theory. , 120(19-20), DOI: https://doi.org/10.1080/00268976.2022.2110534.
Article19 days agogeometries and output files for CMS-PDFT gradient paper
Jie J. Bao, Matthew R. Hermes, Thais R. Scott, Andrew M. Sand, Roland Lindh, Laura Gagliardi, Donald G Truhlargeometries and output files for CMS-PDFT gradient paper. , DOI: https://doi.org/10.5281/zenodo.7020288.
Dataset19 days ago