State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More: Advances in Quantum Chemistry, cartea 79
Philip E. Hoggan, Lorenzo Ugo Ancaranien Limba Engleză Hardback – 4 sep 2019
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Specificații
ISBN-13: 9780128161746
ISBN-10: 0128161744
Pagini: 360
Dimensiuni: 152 x 229 x 18 mm
Greutate: 0.65 kg
Editura: ELSEVIER SCIENCE
Seria Advances in Quantum Chemistry
ISBN-10: 0128161744
Pagini: 360
Dimensiuni: 152 x 229 x 18 mm
Greutate: 0.65 kg
Editura: ELSEVIER SCIENCE
Seria Advances in Quantum Chemistry
Public țintă
Quantum chemists, physical chemists, physicistsCuprins
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
María Belén 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
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
María Belén 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