Computational chemistry. Volume 2 : reviews of current trends

CONTENTS
PREFACE
Chapter 1: The Electron Propagator Picture of Molecular Electronic Structure
	1 Introduction
	2 Physical Significance
	3 Superoperator Theory
	4 Projection and Partitioning Techniques
	5 Approximations in the Superoperator Hamiltonian Matrix
	6 Dyson Equation
	7 Pole Search Methods
	8 Self-Consistent ∑(∞)
	9 Partial Third Order Theory
	10 Transition Operator Methods
	11 Total Energies and Energy Gradients
	12 Assignment of Photoelectron Spectra: S-Tetrazine
	13 Adiabatic Electron Binding Energies: C3, C3+3 and C‾3
	14 Dyson Orbital Interpretations: Polysilanes
		14.1 Si2H6
		14.2 Si4H10
		14.3 Localization in Longer Oligomers
	15 Conclusions
	16 Acknowledgments
	17 Appendix A: Ĥ Matrix Elements
		17.1 Primary—Primary Block
		17.2 Primary-Secondary Block
		17.3 Secondary—Secondary Block
	18 Appendix B: OVGF Selection Algorithm
	References
Chapter 2: SAC-CI Method: Theoretical Aspects and Some Recent Topics
	1. Electronic theory for excited states
	2. Hartree-Fock and SECI theories as a warming-up
	3. SAC theory for the ground state
	4. SAC-CI theory for excited, ionized, and electron attached states
	5. Theoretical framework: SAC/SAC-CI theory compared with HF/SECI theory
	6. SAC/SAC-CI code
		6.1. SAC method
		6.2. SAC-CI SD method
		6.3. SAC-C1 for high-spin multiplicity
		6.4. Accuracy of the SAC-CI SD calculations
		6.5. SAC-CI general-R method
			6.5.1. Generation of the higher-excitation operators
			6.5.2. Result of the general-R method
			6.5.3. General-R method applied to ionization spectra
	7. Multi-reference case : EGWF approach
	8. Chemistry studied by the SAC/SAC-CI method
	9. Related methods
	10. Excitation spectra of metal complexes
		10.1. TiCl4, TiBr4, TiI4
		10.2. CrO2Cl2
		10.3. Sn(CH3)4
	11. Photochemical reactions and dynamics
		11.1. Collision-induced absorption spectra of CsXe system
	12. Excited states of porphyrins
		12.1. Free base porphin
		12.2. Tetrazaporphin
		12.3. Carboxyheme and oxyheme
	13. Remarks
	14. Acknowledgment
	References
Chapter 3: Quantum Monte Carlo and Electronic Structure
	I. Introduction
	II. The fixed-node approximation for atoms and molecules
	III. Quantum Monte Carlo without fixed nodes
	IV. Recent advances in QMC
	V. Conclusions
	Acknowlegments
	References
Chapter 4: Molecular Structure and Infrared Spectra of the DNA Bases and Their Derivatives: Theory and Experiment
	1. Introduction
	2. Methods
		2.1 Experimental
		2.2 Calculations
	3. Results
		3.1 Molecular parameters
		3.2. Infrared spectra
			3.2.1. Model systems
			3.2.2 Uracil, thymine, and derivatives of uracil
			3.2.3 Bases with amino group
		3.3 Comment on tautomeric stabilities of the DNA bases
	4. Conclusions
	Acknowledgment
	References
Chapter 5: Derivation and Assessment of a New Set of Ab Initio Potentials and Its Application to Molecular Dynamics Simulations of Biological Molecules in Vacuo, in Crystal and in Aqueous Solution
	Introduction
	1. Derivation of Ab Initio Pair Potentials
		1.1. Model Molecules
		1.2. Classification of Atoms
		1.3. Ab Initio MO Calculations
		1.4. Analytical form of pair potential
		1-5. Fitting procedure
		1.6. General remarks
	2. Performance of Ab Initio Pair Potentials
		2.1. Performance in Hydrogen Bonding Interactions
		2.2. Performance in Ion-pair Interactions
	3. Molecular Dynamics Simulation
		3.1. Construction of Ab Initio Force Field
		3.2. Molecular Dynamics Calculations
	4. Application to MD simulations
		4.1. Conformation of Carbohydrate
		4.2. Conformation of Oligopeptide
			4.2.1. MD Simulation of Crystal I
			4.2.2. MD Simulation of Crystal II
			4.2.3. Ring Puckering of the Pyrrolidine ring in the Crystals
			4.2.4. Conformation of the Tripeptide in Vacuo
			4.2.5. General Remarks
	5. Concluding Remarks
	Acknowledgements
	References
Chapter 6: Practical Exercises in Ab Initio Quantum Chemistry — the World Wide Web as a Teaching Environment
	1 Introduction
	2 Conceptual Details
		2.1 Strategy Behind Design
		2.2 Software and Hardware
		2.3 Assignment Dispersal
	3 The Assignments
		3.1 Basic Skills I: Getting Started
		3.2 Basic Skills II: Compute & Analyze
		3.3 Study Case I: Cis-Trans Isomerization of Glyoxal
		3.4 Study Case II: The H2O Dimer
		3.5 Study Case III: Woodward-Hoffmann Rules
		3.6 Study Case IV: Van der Waals Interactions
		3.7 Study Case V: Rotation-vibration Spectrum of HCl
		3.8 Study Case VI: Thermochemistry: Heat of Reaction
		3.9 Study Case VII: Thermodynamics and Kinetics
	4 Discussion
	References
INDEX