Published May 30, 2022
| Version v1
Dataset
Open
geometries and output files for CMS-PDFT gradient paper
Creators
- 1. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States
- 2. Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States; Argonne National Laboratory, Lemont, Illinois 60439, United States
- 3. Department of Chemistry and Biochemistry, Butler University, Indianapolis, Indiana 46208, United States
- 4. Department of Chemistry–BMC, Uppsala University, 751 23 Uppsala, Sweden
Description
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.