State of the art of molecular electronic structure computations : correlation methods, basis sets and more
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Bibliographic Information
State of the art of molecular electronic structure computations : correlation methods, basis sets and more
（Advances in quantum chemistry / edited by Per-Olov Löwdin, v. 79）
Elsevier, Academic Press, 2019
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Includes bibliographical references and index
Description and Table of Contents
Description
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.
Table of Contents
1. Computing accurate molecular properties in real space using multiresolution analysis
Florian A. Bischoff
2. Hypergeometric orthogonal polynomials as expansion basis sets for atomic and molecular orbitals: The Jacobi ladder
Cecilia Coletti, Vincenzo Aquilanti and Federico Palazzetti
3. Two-dimensional Sturmian basis set for bound state calculations
Juan Martin Randazzo and Lorenzo Ugo Ancarani
4. Normalizing cluster wavefunctions in the interstitial region within the muffin-tin approximation
Daniel Gebremedhin, Charles Weatherford and Brian Wilson
5. Self-consistent electron-nucleus cusp correction for molecular orbitals
Pierre-Francois Loos, Anthony Scemama and Michel Caffarel
6. Configuration interaction study of the 3P ground and low-lying states of the boron anion: The boron electron affinity
Maria Belen Ruiz
7. Advances in approximate natural orbital functional theory
Ion Mitxelena, Mario Piris and Jesus M. Ugalde
8. Collision processes in atoms and molecules using effective potentials
Alejandra M.P. Mendez, Dario M. Mitnik and Jorge E. Miraglia
9. Unified construction of Fermi, Pauli, and exchange-correlation potentials
Viktor N. Staroverov and Egor Ospadov
10. Potential energy curves of the NaH molecule and its cation with the Fock space coupled cluster method
Artur Lison, Monika Musial and Stanislaw A. Kucharski
11. An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets
Johanna P. Carbone, Lan Cheng, Rolf H. Myhre, Devin Matthews, Henrik Koch and Sonia Coriani
12. Determination of electronic couplings in the singlet fission process using a nonorthogonal configuration interaction approach
Luis Enrique Aguilar Suarez, R. K. Kathir, Enrico Siagri, Remco W. A. Havenith and Shirin Faraji
13. Diagnosis of two evaluation paths to density-based descriptors of molecular electronic transitions
Gabriel Breuil, Kaltrina Shehu, Elise Lognon, Sylvain Pitie, Benjamin Lasorne
and Thibaud Etienne
14. Physisorption energy of H and H2 on clean Pt(111) as a useful surface energy reference in Quantum Monte Carlo calculation
Rajesh O. Sharma and Philip E. Hoggan
15. Stability after confinement of the H atom
Milagros F. Morcillo, Enrique F. Borja, Jose M. Alcaraz-Pelegrina and
Antonio Sarsa
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