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.
1. 1 Introduction - p. 4 2. 2 General wavelet formalism in higher dimensions - p. 7 3. 3 Quantum chemistry in real space - p. 24 4. 4 Discussion - p. 40 5. 5 Summary and outlook - p. 46 6. Section 2: Methodology - p. 52 7. Introduction - p. 53 8. Chapter Two: Hypergeometric orthogonal polynomials as expansion basis sets for atomic and molecular orbitals: The Jacobi ladder - p. 53 9. Chapter Three: Two-dimensional Sturmian basis set for bound state calculations - p. 77 10. Chapter Four: Normalizing cluster wavefunctions in the interstitial region within the muffin-tin approximation - p. 95 11. Chapter Five: Self-consistent electron–nucleus cusp correction for molecular orbitals - p. 112 12. Section 3: Atomic and molecular electronic structure - p. 132 13. Introduction - p. 133 14. Chapter Six: Configuration interaction study of the 3P ground and low-lying states of the boron anion. The boron electron affinity - p. 133 15. Chapter Seven: Advances in approximate natural orbital functional theory - p. 153 16. Chapter Eight: Collision processes using effective potentials - p. 177 17. Chapter Nine: Unified construction of Fermi, Pauli and exchange-correlation potentials - p. 200 18. Chapter Ten: Potential energy curves of the NaH molecule and its cation with the Fock space coupled cluster method - p. 219 19. Section 4: Excited states and other applications - p. 237 20. Introduction - p. 239 21. Chapter Eleven: An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets - p. 239 22. Chapter Twelve: Determination of electronic couplings in the singlet fission process using a nonorthogonal configuration interaction approach - p. 261 23. Chapter Thirteen: Diagnosis of two evaluation paths to density-based descriptors of molecular electronic transitions - p. 287 24. Chapter Fourteen: Physisorption energy of H and H2 on clean Pt(111) as a useful surface energy reference in Quantum Monte Carlo calculation - p. 310 25. Chapter Fifteen: Stability after confinement of the H atom - p. 322 26. Index - p. 337
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.
1. 1 Introduction - p. 4 2. 2 General wavelet formalism in higher dimensions - p. 7 3. 3 Quantum chemistry in real space - p. 24 4. 4 Discussion - p. 40 5. 5 Summary and outlook - p. 46 6. Section 2: Methodology - p. 52 7. Introduction - p. 53 8. Chapter Two: Hypergeometric orthogonal polynomials as expansion basis sets for atomic and molecular orbitals: The Jacobi ladder - p. 53 9. Chapter Three: Two-dimensional Sturmian basis set for bound state calculations - p. 77 10. Chapter Four: Normalizing cluster wavefunctions in the interstitial region within the muffin-tin approximation - p. 95 11. Chapter Five: Self-consistent electron–nucleus cusp correction for molecular orbitals - p. 112 12. Section 3: Atomic and molecular electronic structure - p. 132 13. Introduction - p. 133 14. Chapter Six: Configuration interaction study of the 3P ground and low-lying states of the boron anion. The boron electron affinity - p. 133 15. Chapter Seven: Advances in approximate natural orbital functional theory - p. 153 16. Chapter Eight: Collision processes using effective potentials - p. 177 17. Chapter Nine: Unified construction of Fermi, Pauli and exchange-correlation potentials - p. 200 18. Chapter Ten: Potential energy curves of the NaH molecule and its cation with the Fock space coupled cluster method - p. 219 19. Section 4: Excited states and other applications - p. 237 20. Introduction - p. 239 21. Chapter Eleven: An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets - p. 239 22. Chapter Twelve: Determination of electronic couplings in the singlet fission process using a nonorthogonal configuration interaction approach - p. 261 23. Chapter Thirteen: Diagnosis of two evaluation paths to density-based descriptors of molecular electronic transitions - p. 287 24. Chapter Fourteen: Physisorption energy of H and H2 on clean Pt(111) as a useful surface energy reference in Quantum Monte Carlo calculation - p. 310 25. Chapter Fifteen: Stability after confinement of the H atom - p. 322 26. Index - p. 337
