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The Journal of Chemical Physics|August 17, 2011
The relationship between double excitation amplitudes and Z vector components in some post-Hartree-Fock correlation methodsChristian Kollmar, Frank NeeseThe Journal of Chemical Physics|October 10, 2014
The static response function in Kohn-Sham theory: an appropriate basis for its matrix representation in case of finite AO basis setsChristian Kollmar, Frank NeeseThe Journal of Chemical Physics|September 8, 2011
An orbital-invariant and strictly size extensive post-Hartree-Fock correlation functionalChristian Kollmar, Frank NeeseThe Journal of Chemical Physics|June 8, 2020
An alternative choice of the zeroth-order Hamiltonian in CASPT2 theoryChristian Kollmar, 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.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.The Journal of Chemical Physics|September 13, 2006
A size extensive energy functional derived from a double configuration interaction approach: the role of N representability conditionsChristian KollmarThe Journal of Chemical Physics|January 7, 2005
The "JK-only" approximation in density matrix functional and wave function theoryChristian KollmarJournal of Computational Chemistry|September 10, 2003
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrixFrank NeesePageof 55