geometries and output files for CMS-PDFT gradient paper

geometries and output files for CMS-PDFT gradient paper

This deposist contains xyz files and input and output files as supporting data for “Analytic Gradients for Compressed Multistate Pair-Density Functional Theory,” by J. J. Bao, M. R. Hermes, T. R. Scott, A. M. Sand, R. Lindh, L. Gagliardi, and D. G. Truhlar, to be published in a special Issue of Mole...

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Bibliographische Detailangaben
Hauptverfasser: Bao, Jie, Hermes, Matthew R., Scott, Thais R., Sand, Andrew M., Lindh, Roland, Gagliardi, Laura, Truhlar, Donald G.
Format: Dataset
Sprache:eng
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Zusammenfassung:This deposist contains xyz files and input and output files as supporting data for “Analytic Gradients for Compressed Multistate Pair-Density Functional Theory,” by J. J. Bao, M. R. Hermes, T. R. Scott, A. M. Sand, R. Lindh, L. Gagliardi, and D. G. Truhlar, to be published in a special Issue of Molecular Physics dedicated to the memory of Lutosław Wolniewicz.
DOI:10.5281/zenodo.6596226