New Insights into Molecular Electronic Structure Theory, Volume 91 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors.
1. 1 Introduction - p. 28 2. 2 The elliptic coordinate system - p. 28 3. 3 Auxiliary integrals - p. 30 4. 4 Overlap integral over spherical harmonics located at two different centers - p. 31 5. 5 Calculations - p. 39 6. 6 Conclusions and perspectives - p. 64 7. Acknowledgements - p. 64 8. References - p. 64 9. Chapter Three: Relativistic exponential--type spinor orbitals and their use in many--electron Dirac equation solution - p. 64 10. Abstract - p. 64 11. 1 Introduction - p. p68 12. 2 Relativistic exponential–type spinor orbitals - p. p71 13. 3 Application of the Bi–directional method to compute higher transcendental functions in the Dirac equation solution - p. p77 14. 4 Conclusion - p. p87 15. Acknowledgment - p. p88 16. References - p. p91 17. Chapter Four: A complex Gaussian representation of continuum wavefunctions respectful of their asymptotic behaviour - p. 96 18. Chapter Five: Numerical treatment of nonperiodic algebraically singular Hadamard Finite Part integrals via variable transformations - p. 122 19. Chapter Six: Distance-based screening of short-range integrals for periodic systems in Q-Chem - p. 140 20. Chapter Seven: Enhancing the computational efficiency of the DoNOF program through a new orbital sorting scheme - p. 170 21. Chapter Eight: The non-additive kinetic potential as a bi-functional: Corrections to the local density approximation depending on density gradients - p. 192 22. Abstract - p. 192 23. 1 Introduction - p. 192 24. 2 Methods - p. 196 25. 3 Results and discussions - p. 203 26. 4 Conclusions - p. 217 27. Acknowledgements - p. 219 28. References - p. 220 29. Chapter Nine: Multistate density functional theory for local and charge-transfer tripdoublet states from triplet-free radical interactions - p. 224 30. Chapter Ten: Towards a quantum treatment of DNA G-quadruplex: The FMO method elucidates interactions with alkali metal ions - p. 252 31. Chapter Eleven: Methods for identifying electronically coherent states via degeneracy and conjugation in organic molecules using DFT studies - p. 270 32. Chapter Twelve: Potential energy curves and molecular constants for the beryllium-alkali metal diatomics based on the Fock space multireference coupled cluster method - p. 296 33. Chapter Thirteen: Structure and dynamics of deep eutectic systems from cluster-optimized energy functions - p. 318 34. Index - p. 341
New Insights into Molecular Electronic Structure Theory, Volume 91 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors.
1. 1 Introduction - p. 28 2. 2 The elliptic coordinate system - p. 28 3. 3 Auxiliary integrals - p. 30 4. 4 Overlap integral over spherical harmonics located at two different centers - p. 31 5. 5 Calculations - p. 39 6. 6 Conclusions and perspectives - p. 64 7. Acknowledgements - p. 64 8. References - p. 64 9. Chapter Three: Relativistic exponential--type spinor orbitals and their use in many--electron Dirac equation solution - p. 64 10. Abstract - p. 64 11. 1 Introduction - p. p68 12. 2 Relativistic exponential–type spinor orbitals - p. p71 13. 3 Application of the Bi–directional method to compute higher transcendental functions in the Dirac equation solution - p. p77 14. 4 Conclusion - p. p87 15. Acknowledgment - p. p88 16. References - p. p91 17. Chapter Four: A complex Gaussian representation of continuum wavefunctions respectful of their asymptotic behaviour - p. 96 18. Chapter Five: Numerical treatment of nonperiodic algebraically singular Hadamard Finite Part integrals via variable transformations - p. 122 19. Chapter Six: Distance-based screening of short-range integrals for periodic systems in Q-Chem - p. 140 20. Chapter Seven: Enhancing the computational efficiency of the DoNOF program through a new orbital sorting scheme - p. 170 21. Chapter Eight: The non-additive kinetic potential as a bi-functional: Corrections to the local density approximation depending on density gradients - p. 192 22. Abstract - p. 192 23. 1 Introduction - p. 192 24. 2 Methods - p. 196 25. 3 Results and discussions - p. 203 26. 4 Conclusions - p. 217 27. Acknowledgements - p. 219 28. References - p. 220 29. Chapter Nine: Multistate density functional theory for local and charge-transfer tripdoublet states from triplet-free radical interactions - p. 224 30. Chapter Ten: Towards a quantum treatment of DNA G-quadruplex: The FMO method elucidates interactions with alkali metal ions - p. 252 31. Chapter Eleven: Methods for identifying electronically coherent states via degeneracy and conjugation in organic molecules using DFT studies - p. 270 32. Chapter Twelve: Potential energy curves and molecular constants for the beryllium-alkali metal diatomics based on the Fock space multireference coupled cluster method - p. 296 33. Chapter Thirteen: Structure and dynamics of deep eutectic systems from cluster-optimized energy functions - p. 318 34. Index - p. 341
