| Edition |
First edition. |
| Description |
1 online resource (xvii, 341 pages) : illustrations (some colour) |
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text txt rdacontent |
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computer c rdamedia |
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online resource cr rdacarrier |
| Series |
Advances in quantum chemistry, 0065-3276 ; volume 79 |
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Advances in quantum chemistry ; v. 79.
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| Bibliography |
Includes bibliographical references and index. |
| Contents |
Preface / Lorenzo Ugo Ancarani, Philip E. Hoggan -- Section 1. Review. Chapter One. Computing accurate molecular properties in real space using multiresolution analysis / Florian A. Bischoff -- Section 2. Methodology. Introduction -- Chapter Two. Hypergeometric orthogonal polynomials as expansion basis sets for atomic and molecular orbitals: the Jacobi ladder / Cecilia Coletti, Vincenzo Aquilanti, Federico Palazzetti -- Chapter Three. Two-dimensional Sturmian basis set for bound state calculations / Juan Martín Randazzo, Lorenzo Ugo Ancarani -- Chapter Four. Normalizing cluster wavefunctions in the interstitial region within the muffin-tin approximation / Daniel Gebremedhin, Charles Weatherford, Brian Wilson -- Chapter Five. Self-consistent electron-nucleus cusp correction for molecular orbitals / Pierre-François Loos, Anthony Scemama, Michel Caffarel -- Section 3. Atomic and molecular electronic structure. Introduction -- Chapter Six. Configuration interaction study of the 3P ground and low-lying states of the boron anion. The boron electron affinity / María Belén Ruiz -- Chapter Seven. Advances in approximate natural orbital functional theory -- Chapter Eight. Collision processes using effective potentials / Alejandra M.P. Mendez, Darío M. Mitnik, Jorge E. Miraglia -- Chapter Nine. Unified construction of Fermi, Pauli and exchange-correlation potentials / Viktor N. Staroverov, Egor Ospadov -- Chapter Ten. Potential energy curves of the NaH molecule and its cation with the Fock space coupled cluster method / Artur Liso, Monika Musial, Stanislaw A. Kucharski -- Section 4: Excited states and other applications. Introduction -- Chapter Eleven. 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, Sonia Coriani -- Chapter Twelve. 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, Shirin Faraji -- Chapter Thirteen. Diagnosis of two evaluation paths to density-based descriptors of molecular electronic transitions / Gabriel Breuil, Kaltrina Shehu, Elise Lognon, Sylvain Pitié, Benjamin Lasorne, Thibaud Etienne -- Chapter Fourteen. Physisorption energy of H and H2 on clean Pt(111) as a useful surface energy reference in Quantum Monte Carlo calculation / Rajesh O. Sharma, Philip E. Hoggan -- Chapter Fifteen. Stability after confinement of the H atom / Milagros F. Morcillo, Enrique F. Borja, José M. Alcaraz-Pelegrina, Antonio Sarsa. |
| Summary |
"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."--Publisher's web page, viewed November 8, 2019 |
| Note |
Online resource; title from publisher's web page (ScienceDirect, viewed November 8, 2019) |
| Subject |
Quantum chemistry.
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Chimie quantique.
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Quantum chemistry
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| Added Author |
Ancarani, L. U., editor.
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Hoggan, Philip E., editor.
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| Other Form: |
Print version: State of the art of molecular electronic structure computations. First edition. Elsevier Academic Press, 2019 9780128161746 |
| ISBN |
9780128161753 (eBook) |
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0128161752 |
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9780128161746 (hardcover) |
| Standard No. |
AU@ 000066239212 |
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AU@ 000066438491 |
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