Showing results (171-180 of 283) with videos related to
Sort By:
Pageof 29
The Journal of Chemical Physics|March 23, 2020
A multireference coupled-electron pair approximation combined with complete-active space perturbation theory in local pair-natural orbital frameworkMasaaki Saitow, Takeshi YanaiThe Journal of Chemical Physics|December 3, 2013
Flexible nuclear screening approximation to the two-electron spin-orbit coupling based on ab initio parameterizationJakub Chalupský, Takeshi YanaiJournal of Chemical Theory and Computation|August 2, 2016
Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation TheoryToru Shiozaki, Takeshi YanaiThe Journal of Chemical Physics|September 15, 2011
Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: theory and application to the study of chromium dimerYuki Kurashige, Takeshi YanaiJournal of Chemical Theory and Computation|August 9, 2019
Tracking Excited States in Wave Function Optimization Using Density Matrices and Variational PrinciplesLan Nguyen Tran, Jacqueline A R Shea, Eric NeuscammanJournal of Chemical Theory and Computation|January 9, 2019
Clean and Convenient Tessellations for Number Counting Jastrow FactorsBeatrice W. Van Der Goetz, Leon Otis, Eric NeuscammanThe Journal of Chemical Physics|November 4, 2017
Excitation variance matching with limited configuration interaction expansions in variational Monte CarloPaul J Robinson, Sergio D Pineda Flores, Eric NeuscammanThe Journal of Chemical Physics|June 21, 2013
Correlated one-body potential from second-order Møller-Plesset perturbation theory: alternative to orbital-optimized MP2 methodTran Nguyen Lan, Takeshi YanaiJournal of Chemical Theory and Computation|May 23, 2017
Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional TheoryXiao-Gen Xiong, Takeshi YanaiJournal of Chemical Theory and Computation|April 16, 2016
Computational Evidence of Inversion of (1)La and (1)Lb-Derived Excited States in Naphthalene Excimer Formation from ab Initio Multireference Theory with Large Active Space: DMRG-CASPT2 StudySoichi Shirai, Yuki Kurashige, Takeshi YanaiPageof 29