State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Volume 79

1. Computing accurate molecular properties in real space using Multiresolution Analysis
Florian Bischoff
2. Self-consistent electron-nucleus cusp correction for molecular orbitals
Pierre-Francois Loos
3. Correlated methods for computational spectroscopy
Sonia Coriani
4. Normalizing Cluster Wavefunctions in the Interstitial Region
Daniel Gebremedhin
5. Advances in Natural orbital functional theory
Mario Piris
6. Potential energy curves for the NaH molecule and its cation with the Fock space coupled cluster method
Monika Musial
7. Non-orthogonal Configuration Interaction for the Calculation of Electronic Couplings in Singlet Fission Process
Shirin Faraji
8. Self-diagnosis of detachment/attachment population analysis for the assessment of electronic transitions quantum-topological metrics
Thibaud Etienne
9. Unified Construction of Fermi, Pauli, and Exchange-Correlation Potentials
Viktor N. Staroverov
10. The Jacobi ladder: Kepler-Coulomb orbitals and orthogonal complete polynomial sets
Vincenzo Aquilanti
11. Configuration-Interaction study of the 3P ground state of the negative boron ion
Maria Belen Ruiz
12. Survey of Computational Methods for Atomic Calculations with Correlated Wave Functions
Frank E. Harris
13. Dynamic electric dipole polarizability of the hydrogen molecule
Magdalena Zientkiewicz
14. Probing Electronic Structure Methods with Instantons
Danilo Calderini
15. Collision processes in atoms and molecules using effective potentials
Alejandra M.P. Mendez
16. Two dimensional Sturmian basis set for bound state calculations
Juan Martín Randazzo
17. Rate-limiting step of a catalysed CO reaction on Pt (111) investigated by Quantum Monte Carlo
Philip Hoggan
18. Stability after confinement of the H atom
Antonio Sarsa

State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Volume 79 in the Advances in Quantum Chemistry series, presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. Chapters in this new release include Computing accurate molecular properties in real space using multiresolution analysis, Self-consistent electron-nucleus cusp correction for molecular orbitals, Correlated methods for computational spectroscopy, Potential energy curves for the NaH molecule and its cation with the cock space coupled cluster method, and much more.

• Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology
• Features detailed reviews written by leading international researchers

Quantum chemists, physical chemists, physicists