7 papers
Correction of Residual Errors in Configuration Interaction Electronic Structure Calculations
Jerry L. Whitten
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that th…
Estimates of electron correlation based on density expansions
Jerry L. Whitten
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between…
Prediction of many-electron wavefunctions using atomic potentials: extended basis sets and molecular dissociation
Jerry L. Whitten
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently acc…
Prediction of many-electron wavefunctions using atomic potentials: refinements and extensions to transition metals and large systems
Jerry L. Whitten
For a given many-electron molecule, it is possible to define a corresponding one-electron Schrödinger equation, using potentials derived from simple atomic densities, whose solutio…
Method for including static correlation in molecules
Jerry L. Whitten
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlati…
Prediction of many-electron wavefunctions using atomic potentials
Fariba Nazari, Jerry L. Whitten
For a given many-electron molecule, it is possible to define a corresponding one-electron Schrödinger equation, using potentials derived from simple atomic densities, whose solutio…