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The Journal of Chemical Physics|July 9, 2021
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulationYang Guo, Kantharuban Sivalingam, Christian Kollmar, et al.The Journal of Chemical Physics|December 23, 2021
An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matricesChristian Kollmar, Kantharuban Sivalingam, Yang Guo, et al.Journal of Computational Chemistry|February 26, 2019
A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave functionChristian Kollmar, Kantharuban Sivalingam, Benjamin Helmich-Paris, et al.Pageof 2