geometries and output files for CMS-PDFT gradient paper
收藏Mendeley Data2024-05-10 更新2024-06-27 收录
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https://zenodo.org/records/7020288
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资源简介：
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.
创建时间：
2023-06-28
