Richard B. Remington

TL;DR: In this paper, the authors evaluated the performance of analytic third derivative methods for selfconsistent field (SCF) wavefunctions, which have made it possible to determine the complete cubic and quartic force fields of polyatomic molecules, thus allowing the treatment of anharmonic effects.

TL;DR: The theoretical dissociation energy for the H3O+−H2O system is predicted to be 33.4 kcal/mol, and is in good agreement with experimental measurements as mentioned in this paper.

TL;DR: In this article, the two lowest electronic states of the lithium superoxide radical, LiO2, have been investigated using ab initio theoretical techniques, including RHF SCF, CISD, Davidson-corrected CISD [CISD + (Q)], UHF UMP2, UMP3,UMP4(SDTQ), spin-projected UHF and UMP, valence and extravalence CASSCF (CASSCF-v) and CISD based on CASSCD-π), and this article.

TL;DR: In this paper, the authors applied ab initio quantum mechanical methods at seven different levels of theory, including selfconsistent field, second-order Miller-Plesset perturbation method, configuration interaction with single and double excitations, double excitation coupled-cluster, quadratic configuration interaction including single excitations (QCISD), coupledcluster with single excitation (CCSD), and CCSD with perturbative triple excitations [CCSD(T)] level of theory were applied.

TL;DR: In this article, the authors used the self-consistent field (SCF) method, configuration interaction (CI) including all single and double excitations, and full configuration interaction to characterize the low-lying stationary points on the H+5 potential energy hypersurface.