2 papers
physics.chem-ph2004
Description of the Chemical Reaction Path in the HCO Molecule: A Combined Configuration Interaction and Tight-Binding Approach
N. C. Bacalis, A. Metropoulos, D. A. Papaconstantopoulos
It is demonstrated that the reaction path for a polyatomic molecule (applied to the HCO molecule) is easily calculated via ab-initio configuration interaction (CI) total energies.…
physics.atom-ph2003
Accurate and concise atomic CI via generalization of analytic Laguerre type orbitals and examples of ab-initio error estimation for excited states
Z. Xiong, N. C. Bacalis
We propose simple analytic, non-orthogonal but selectively orthogonalizable, generalized Laguerre type atomic orbitals, providing clear physical interpretation and near equivalent…