Cargando…
State of the art of molecular electronic structure computations : correlation methods, basis sets and more /
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...
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Cambridge, MA :
Academic Press, an imprint of Elsevier,
2019.
|
| Colección: | Advances in quantum chemistry ;
v. 79. |
| Temas: | |
| Acceso en línea: | Texto completo |
MARC
| LEADER | 00000cam a2200000 i 4500 | ||
|---|---|---|---|
| 001 | SCIDIR_on1127393268 | ||
| 003 | OCoLC | ||
| 005 | 20231120010422.0 | ||
| 006 | m o d | ||
| 007 | cr cnu---unuuu | ||
| 008 | 191113s2019 mau o 001 0 eng d | ||
| 040 | |a OPELS |b eng |e rda |e pn |c OPELS |d DKU |d YDX |d OCLCF |d UKAHL |d N$T |d OCLCQ |d OCLCO |d OCLCQ | ||
| 019 | |a 1127866324 |a 1228649666 | ||
| 020 | |a 9780128161753 |q (electronic bk.) | ||
| 020 | |a 0128161752 |q (electronic bk.) | ||
| 020 | |z 9780128161746 |q (print) | ||
| 020 | |z 0128161744 | ||
| 035 | |a (OCoLC)1127393268 |z (OCoLC)1127866324 |z (OCoLC)1228649666 | ||
| 050 | 4 | |a QC462 | |
| 082 | 0 | 4 | |a 541.28 |2 23 |
| 245 | 0 | 0 | |a State of the art of molecular electronic structure computations : |b correlation methods, basis sets and more / |c edited by Lorenzo Ugo Ancarani, Philip E. Hoggen. |
| 264 | 1 | |a Cambridge, MA : |b Academic Press, an imprint of Elsevier, |c 2019. | |
| 300 | |a 1 online resource | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 490 | 1 | |a Advances in quantum chemistry ; |v volume 79 | |
| 500 | |a Includes index. | ||
| 588 | 0 | |a Print version record. | |
| 505 | 8 | 0 | |g Section 1: |t Review: |g 1. |t Computing accurate molecular properties in real space using multiresolution analysis / |r Florian A. Bischoff. |
| 505 | 8 | 0 | |g Section 2: |t Methodology: |g 2. |t Hypergeometric orthogonal polynomials as expansion basis sets for atomic and molecular orbitals : the Jacobi ladder / |r Cecilia Coletti, Vincenzo Aquilanti, Federico Palazzetti -- |g 3. |t Two-dimensional Sturmian basis set for bound state calculations / |r Juan Mart�in Randazzo, Lorenzo Ugo Ancarani -- |g 4. |t Normalizing cluster wavefunctions in the interstitial region within the muffin-tin approximation / |r Daniel Gebremedhin, Charles Weatherford, Brian Wilson -- |g 5. |t Self-consistent electron-nucleus cusp correction for molecular orbitals / |r Pierre-Fran�cois Loos, Anthony Scemama, Michel Caffarel. |
| 505 | 8 | 0 | |g Section 3: |t Atomic and molecular electronic structure: |g 6. |t Configuration interaction study of the 3P ground and low-lying states of the boron anion. The boron electron affinity / |r Mar�ia Bel�en Ruiz -- |g 7. |t Advances in approximate natural orbital functional theory / |r Ion Mitxelena, Mario Piris, Jesus M. Ugalde -- |g 8. |t Collision processes using effective potentials / |r Alejandra M.P. Mendez, Dar�io M. Mitnik, Jorge E. Miraglia -- |g 9. |t Unified construction of Fermi, Pauli and exchange-correlation potentials / |r Viktor N. Staroverov, Egor Ospadov -- |g 10. |t Potential energy curves of the NaH molecule and its cation with the Fock space coupled cluster method / |r Artur Liso�n, Monika Musia�, Stanis�aw A. Kucharski. |
| 505 | 8 | 0 | |g Section 4: |t Excited states and other applications: |g 11. |t An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets / |r Johanna P. Carbone, Lan Cheng, Rolf H. Myhre, Devin Matthews, Henrik Koch, Sonia Coriani -- |g 12. |t Determination of electronic couplings in the singlet fission process using a nonorthogonal configuration interaction approach / |r Luis Enrique Aguilar Suarez, R.K. Kathir, Enrico Siagri, Remco W.A. Havenith, Shirin Faraji -- |g 13. |t Diagnosis of two evaluation paths to density-based descriptors of molecular electronic transitions / |r Gabriel Breuil, Kaltrina Shehu, Elise Lognon, Sylvain Piti�e, Benjamin Lasorne, Thibaud Etienne -- |g 14. |t Physisorption energy of H and H2 on clean Pt(111) as a useful surface energy reference in Quantum Monte Carlo calculation / |r Rajesh O. Sharma, Philip E. Hoggan -- |g 15. |t Stability after confinement of the H atom / |r Milagros F. Morcillo, Enrique F. Borja, Jos�e M. Alcaraz-Pelegrina, Antonio Sarsa. |
| 520 | |a 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. -- |c Provided by publisher. | ||
| 650 | 0 | |a Quantum chemistry. | |
| 650 | 6 | |a Chimie quantique. |0 (CaQQLa)201-0045730 | |
| 650 | 7 | |a Quantum chemistry. |2 fast |0 (OCoLC)fst01085086 | |
| 700 | 1 | |a Hoggan, Philip E., |e editor. | |
| 700 | 1 | |a Ancarani, L. U., |e editor. | |
| 776 | 0 | 8 | |i Print version: |t STATE OF THE ART OF MOLECULAR ELECTRONIC STRUCTURE COMPUTATIONS. |d [S.l.] : ELSEVIER ACADEMIC PRESS, 2019 |z 0128161744 |w (OCoLC)1085217886 |
| 830 | 0 | |a Advances in quantum chemistry ; |v v. 79. | |
| 856 | 4 | 0 | |u https://sciencedirect.uam.elogim.com/science/bookseries/00653276/79 |z Texto completo |