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Journal of Chemical Theory and Computation|November 20, 2025
Evaluation of Approximate Fourth-Order N-Electron Valence Perturbation Theory (NEVPT4(SD)) for the Excited States of Organic MoleculesEmily M Kempfer, Kantharuban Sivalingam, Frank NeeseJournal of Chemical Theory and Computation|April 4, 2025
Efficient Implementation of Approximate Fourth Order N-Electron Valence State Perturbation TheoryEmily M Kempfer, Kantharuban Sivalingam, Frank NeeseThe Journal of Chemical Physics|July 9, 2021
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 constructionYang Guo, Kantharuban Sivalingam, Frank NeeseThe Journal of Chemical Physics|January 10, 2020
The combination of multipartitioning of the Hamiltonian with canonical Van Vleck perturbation theory leads to a Hermitian variant of quasidegenerate N-electron valence perturbation theoryLucas Lang, Kantharuban Sivalingam, Frank NeeseThe Journal of Chemical Physics|June 8, 2020
An alternative choice of the zeroth-order Hamiltonian in CASPT2 theoryChristian Kollmar, Kantharuban Sivalingam, Frank NeeseJournal of Chemical Theory and Computation|November 20, 2015
Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation EnergiesIgor Schapiro, Kantharuban Sivalingam, Frank NeeseThe 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.The Journal of Chemical Physics|August 17, 2017
Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12)Yang Guo, Kantharuban Sivalingam, Edward F Valeev, et al.The Journal of Chemical Physics|March 10, 2016
SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theoryYang Guo, Kantharuban Sivalingam, Edward F Valeev, et al.Pageof 55