Peter Surjan A Festschrift from Theoretical Chemistry Accounts 1st Edition by Agnes Szabados, Mihaly Kallay, Peter Szalay ISBN 3662498251 9783662498255

1. Efficient Calculation of the Density Response Function from Generalized Polarizabilities

• Introduction
• Generalized Polarizabilities for Ultrafast Quantum/Molecular Mechanics Simulations
• Calculation of the Density Response Function from Generalized Polarizabilities
• Examples
• References

2. Use of Graphics Processing Units for Efficient Evaluation of Derivatives of Exchange Integrals

• Introduction
• Derivatives of Exchange Integrals
• Computational Details
  • Scattering Calculations
  • Hartree–Fock Calculations
  • Numerical Quadrature
  • GPU Implementation of the Method
• Performance and Accuracy
• Possible Use in Quantum Chemistry
• Conclusions
• References

3. Relations Between Real Molecules through Abstract Molecules: The Reference Cluster Approach

• Introduction
• Nuclear Charge Space Convexity Relations and Their Extensions
• Some Comments on Universal Molecule Aspects of Potential Energy Hypersurface Symmetry
• References

4. Hermitian “Chemical” Hamiltonian: An Alternative Ab Initio Method

• Introduction
• Integral Approximation
• The LCAO Hamiltonian
• The “Chemical” Hamiltonian
• SCF Equations
• Conclusions
• Appendix: Derivation of Eq. (45)
• References

5. Internal Coordinates and Orthogonality: Features of the Pseudoinverse of the Eliashevich–Wilsonian

• Introduction
• Theory
• Conclusion
• References

6. Helical Molecular Redox Actuators with Pancake Bonds

• Introduction
• Computational Methodology
• Results and Discussion
  • Changes of Geometry Due to CT
  • Comparison of Different Metrics
  • Analysis of Molecular Strain Generated by CT
• Further Systems Studied
• Conclusions
• References

7. Atoms and Bonds in Molecules: Topology and Properties

• Introduction
• Methodology
• Results and Discussion
  • Radial Density
    • Atomic Radial Density
    • Molecular Radial Density (Halogens, Second Period Hydrides)
  • Topology
    • Atomic and Molecular Topology
  • Atoms and Bonds in Molecules
• Applications
• Conclusions
• References

8. Topological Coordinates for Bar Polyhex Carbon Structures

• Introduction
• Topological Coordinates for Spherical and Nonspherical Structures
• Topological Coordinates for Bar Polyhex Structures
• Conclusions and Outlook
• References

9. Hydrocarbon Chains and Rings: Bond Length Alternation in Finite Molecules

• Introduction
• Investigated Molecules
• LHS Results
• HF Results
• DFT Results
• Summary
• References

10. On the Non-Integer Number of Particles in Molecular System Domains: Treatment and Description

• Introduction
• Theoretical Background
  • The System
  • Energy and States
• Chemical Descriptors: System–Environment Interactions and Derivative Discontinuities
• Discussion and Concluding Remarks
• References

11. Local Random Phase Approximation with Projected Oscillator Orbitals

• Introduction
• Theory
  • Projected Oscillator Orbitals
  • Ring CCD-RPA Equations with POOs
  • Local Excitation Approximation
• Preliminary Results: Molecular C6 Coefficients
• Conclusions and Perspectives
• Appendices
  • Dipolar Oscillator Orbitals in Local Frame
  • Solution of Riccati Equations in POO Basis
• References

12. A Study of the Compactness of Wave Functions Based on Shannon Entropy Indices

• Introduction
• Theoretical Framework
• Results
• Discussion
• Concluding Remarks and Perspectives
• References

13. Structural and Spectral Properties of Tartrato Complexes of Vanadium(V)

• Introduction
• Experimental Details
• Computational Details
• Results and Discussion
  • Molecular Structures and Geometry Optimization
  • Spectral Properties (Vibrational, UV-Vis, and NMR Spectra)
• Concluding Remarks
• References

14. A QM/MM Program Using Frozen Localized Orbitals and the Huzinaga Equation

• Introduction
• Theory
• Implementation
  • Link Atom Approach
  • Local Self-Consistent Field Approach
• Sample Calculations
  • Deprotonation Energy
  • Conformational Energies
• Conclusions
• References