State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Vol 79. Advances in Quantum Chemistry

  • ID: 4759475
  • Book
  • 312 Pages
  • Elsevier Science and Technology
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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
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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
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