Density functional theory for transition metals and transition metal chemistry
We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
[PDF][PDF] Ab initio methods for the calculation of NMR shielding and indirect spin-spin coupling constants
Ab initio methods of quantum chemistry are presently routinely and successfully applied to
the study of a vast range of problems of chemical interest. An important aspect of many of …
the study of a vast range of problems of chemical interest. An important aspect of many of …
Introduction of n-electron valence states for multireference perturbation theory
The present work presents three second-order perturbative developments from a complete
active space (CAS) zero-order wave function, which are strictly additive with respect to …
active space (CAS) zero-order wave function, which are strictly additive with respect to …
N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant
In this work we reconsider the strongly contracted variant of the n-electron valence state
perturbation theory (SC NEV-PT) which uses Dyall's Hamiltonian to define the zero-order …
perturbation theory (SC NEV-PT) which uses Dyall's Hamiltonian to define the zero-order …
Relief of excited-state antiaromaticity enables the smallest red emitter
It is commonly accepted that a large π-conjugated system is necessary to realize low-energy
electronic transitions. Contrary to this prevailing notion, we present a new class of light …
electronic transitions. Contrary to this prevailing notion, we present a new class of light …
High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for …
H Lischka, R Shepard, RM Pitzer, I Shavitt… - Physical Chemistry …, 2001 - pubs.rsc.org
Development of several new computational approaches within the framework of multi-
reference ab initio molecular electronic structure methodology and their implementation in …
reference ab initio molecular electronic structure methodology and their implementation in …
Density-functional theory of linear and nonlinear time-dependent molecular properties
The interest in density-functional theory DFT has increased steadily since Hohenberg and
Kohn1 provided its theoretical justification and Kohn and Sham2 its practical formulation for …
Kohn1 provided its theoretical justification and Kohn and Sham2 its practical formulation for …
Ab initio calculation of molecular chiroptical properties
TD Crawford - Theoretical Chemistry Accounts, 2006 - Springer
This review describes the first-principles calculation of chiroptical properties such as optical
rotation, electronic and vibrational circular dichroism, and Raman optical activity. Recent …
rotation, electronic and vibrational circular dichroism, and Raman optical activity. Recent …
Analytical calculation of nuclear magnetic resonance indirect spin–spin coupling constants at the generalized gradient approximation and hybrid levels of density …
A fully analytical implementation of the nuclear magnetic resonance (NMR) indirect nuclear
spin–spin coupling constants at the density-functional theory (DFT) level is presented. The …
spin–spin coupling constants at the density-functional theory (DFT) level is presented. The …
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism
An efficient and general method for the analytic computation of the nonandiabatic coupling
vector at the multireference configuration interaction (MR-CI) level is presented. This method …
vector at the multireference configuration interaction (MR-CI) level is presented. This method …