Showing results (1-10 of 174) with videos related to
Sort By:
Pageof 18
The Journal of Physical Chemistry. A|March 26, 2026
The Direct-Product Decomposition Approach for Symmetry Exploitation in Many-Body Methods in Case of Non-Abelian Point GroupsMalte Hellmann, Jürgen GaussThe Journal of Chemical Physics|February 17, 2011
Direct perturbation theory in terms of energy derivatives: fourth-order relativistic corrections at the Hartree-Fock levelStella Stopkowicz, Jürgen GaussThe Journal of Chemical Physics|December 3, 2008
Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree-Fock caseMihály Kállay, Jürgen GaussThe Journal of Chemical Physics|December 3, 2008
Analytic energy gradients in closed-shell coupled-cluster theory with spin-orbit couplingFan Wang, Jürgen GaussThe Journal of Chemical Physics|July 5, 2011
Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb HamiltonianLan Cheng, Jürgen GaussJournal of Chemical Theory and Computation|November 20, 2015
A Non-antisymmetric Tensor Contraction Engine for the Automated Implementation of Spin-Adapted Coupled Cluster ApproachesDipayan Datta, Jürgen GaussThe Journal of Chemical Physics|January 10, 2012
Analytic second derivatives for the spin-free exact two-component theoryLan Cheng, Jürgen GaussThe Journal of Chemical Physics|November 3, 2014
Perturbative treatment of spin-orbit coupling within spin-free exact two-component theoryLan Cheng, Jürgen GaussThe Journal of Chemical Physics|November 10, 2009
Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit couplingFan Wang, Jürgen GaussThe Journal of Chemical Physics|September 15, 2014
Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: evaluation of first-order electrical propertiesDipayan Datta, Jürgen GaussPageof 18