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	Foreword	XIII
	List of Contributors	XV
	Part A Introductory Chapters
1	Introduction: The Quantum Chemical Calculation of NMR and EPR Parameters Martin Kaupp, Michael Bühl, and Vladimir G. Malkin	3
2	Theory of NMR parameters. From Ramsey to Relativity, 1953 to 1983 Pekka Pyykkö	7
2.1	Introduction	7
2.2	Spin–Spin Coupling	9
2.3	Chemical Shifts	11
2.4	General Aspects	13
2.5	From 1983 to 2003	15
3	Historical Aspects of EPR Parameter Calculations Frank Neese and Markéta L. Munzarová	21
4	The Effective Spin Hamiltonian Concept from a Quantum Chemical Perspective Gerald H. Lushington	33
5	Fundamentals of Nonrelativistic and Relativistic Theory of NMR and EPR Parameters Werner Kutzelnigg	43
5.1	Introduction	43
5.2	Classical Theory of the Interaction of a Charged Particle with an Electromagnetic Field	44
5.3	Quantum Mechanical Hamiltonians in a Time-Independent Electromagnetic Field	50
5.4	Perturbation Theory of Magnetic Effects	58
5.5	Non-Relativistic Theory of EPR and NMR Parameters	62
5.6	Relativistic Theory of Magnetic Properties	69
5.7	The Leading Relativistic Corrections	72
5.8	Concluding Remarks	81
	Part B NMR Parameters, Methodological Aspects
6	Chemical Shifts with Hartree–Fock and Density Functional Methods Christoph van Wüllen	85
6.1	Introduction	85
6.2	Linear Response and the Gauge Origin Problem	88
6.3	Determination of the First-Order Orbitals	90
6.4	Distributed Gauge Origins, IGLO and GIAO Approaches	92
6.5	Distributed Gauge Origins in Real Space, a "Continuous Set of Gauge Transformations"	96
6.6	Beyond Pure Density Functional Theory	97
6.7	Conclusions	99
7	Spin–Spin Coupling Constants with HF and DFT Methods Trygve Helgaker and Magdalena Pecul	101
7.1	Introduction	101
7.2	The Calculation of Indirect Nuclear Spin–Spin Coupling Constants	102
7.3	Examples of Applications	115
7.4	Conclusions	119
8	Electron-Correlated Methods for the Calculation of NMR Chemical Shifts Jürgen Gauss and John F. Stanton	123
8.1	Introduction	123
8.2	Theoretical Background	125
8.3	Electron-Correlated Treatment of NMR Chemical Shifts	132
8.4	Special developments	133
8.5	Numerical Results	134
8.6	Summary and Outlook	136
9	Semiempirical Methods for the Calculation of NMR Chemical Shifts Thomas Heine and Gotthard Seifert	141
9.1	Introduction	141
9.2	Methods	142
9.3	Representative Applications	147
9.4	Concluding Remarks: Limitations of Semiempirical Methods for the Calculation of NMR Parameters	151
10	Ro-Vibrational Corrections to NMR Parameters Torgeir A. Ruden and Kenneth Ruud	153
10.1	Introduction	153
10.2	Perturbation Theory	154
10.3	Other Approaches for Calculating Vibrationally Averaged NMR Properties	163
10.4	Examples of Vibrational Contributions to NMR Properties	164
10.5	Summary	171
11	Molecular Dynamics and NMR Parameter Calculations Debra J. Searles and Hanspeter Huber	175
11.1	Introduction	175
11.2	Methods	176
11.3	Examples	182
11.4	Summary and Conclusions	187
12	Use of Continuum Solvent Models in Magnetic Resonance Parameter Calculations Ilaria Ciofini	191
12.1	Introduction	191
12.2	General Features of Continuum Models	192
12.3	Applications of Continuum Models to the Prediction of NMR Parameters	197
12.4	Applications of Continuum Models to the Prediction of EPR Parameters	201
12.5	Conclusions	205
13	Perturbational and ECP Calculation of Relativistic Effects in NMR Shielding and Spin–Spin Coupling Juha Vaara, Pekka Manninen, and Perttu Lantto	209
13.1	Introduction	209
13.2	Nuclear Shielding and Spin–Spin Coupling	210
13.3	Electronic Hamiltonian	211
13.4	Non-Relativistic Contributions	212
13.5	Relativistic Kinematics and the Spin–Zeeman Effect	213
13.6	Spin–Orbit Coupling	216
13.7	Relativistic Corrections to Shielding and Coupling	217
13.8	Conclusions	223
14	Calculation of Heavy-Nucleus Chemical Shifts. Relativistic All-Electron Methods Jochen Autschbach	227
14.1	Introduction	227
14.2	Methodological Aspects	229

14.3	Computational Results	234
14.4	Summary	244
15	Relativistic Calculations of Spin–Spin Coupling Constants of Heavy Nuclei Jochen Autschbach and Tom Ziegler	249
15.1	Introduction	249
15.2	Methodological Aspects	251
15.3	Computational Results	253
15.4	Summary	262
16	Calculations of Magnetic Resonance Parameters in Solids and Liquids Using Periodic Boundary Conditions Chris J. Pickard and Francesco Mauri	265
16.1	Introduction	265
16.2	Cluster Approaches to Extended Systems	265
16.3	The Limitations of the Cluster Approach	266
16.4	Infinite Crystals, Periodic Boundary Conditions	267
16.5	Magnetic Resonance Parameters within Periodic Boundary Conditions	267
16.6	Applications of the Planewave-GIPAW Method	272
16.7	Work in Progress and Future Challenges	275
16.8	Conclusion	276
17	Calculation of Nuclear Quadrupole Coupling Constants Peter Schwerdtfeger, Markus Pernpointner, and Witold Nazarewicz	279
17.1	Introduction	279
17.2	Nuclear Quadrupole Moments	282
17.3	Field Gradients from Ab Initio Calculations	285
17.4	Field Gradients from Density Functional Calculations	288
18	Interpretation of NMR Chemical Shifts Martin Kaupp	293
18.1	Introduction	293
18.2	Nonrelativistic Case	295
18.3	Relativistic Effects	302
18.4	Concluding Remarks	305
19	Interpretation of Indirect Nuclear Spin–Spin Coupling Constants Olga L. Malkina	307
19.1	Introduction	307
19.2	The Dirac Vector Model of Spin–Spin Coupling	309
19.3	Decomposition into Individual Contributions	310
19.4	Visualization of Coupling by Real-Space Functions	318
19.5	Conclusions	323
20	First-Principles Calculations of Paramagnetic NMR Shifts Seongho Moon and Serguei Patchkovskii	325
20.1	Introduction	325
20.2	Paramagnetic Shielding Tensor: The General Case Treatment	326
20.3	Paramagnetic Shielding for an Isolated Kramers Doublet State	330
20.4	Practical Applications	333
20.5	Conclusions	337
	Part C NMR Parameters, Applications
21	NMR Parameters in Proteins and Nucleic Acids David A. Case	341
21.1	Introduction	341
21.2	Chemical Shifts, Classical Models	342
21.3	Chemical Shifts Calculations on Polypeptides and Proteins	345
21.4	Chemical Shifts in Nucleic Acids	346
21.5	Indirect Spin–Spin Couplings in Biomolecules	347
21.6	Conclusions	349
22	Characterizing Two-Bond NMR ¹³C–¹⁵N, ¹⁵N–¹⁵N, and ¹⁹F–¹⁵N Spin–Spin Coupling Constants across Hydrogen Bonds Using Ab Initio EOM-CCSD Calculations Janet E. Del Bene	353
22.1	Introduction	353
22.2	Methods	354
22.3	Discussion	355
22.4	Concluding Remarks	369
23	Calculation of NMR Parameters in Carbocation Chemistry Hans-Ullrich Siehl and Valerije Vrek	371
23.1	Introduction	371
23.2	Alkyl and Cycloalkyl Cations	372
23.3	Bicyclic and Polycyclic Carbocations	379
23.4	Vinyl Cations	382
23.5	-Stabilized Carbocations	384
23.6	Heteroatom Stabilized Carbocations	388
23.7	Conclusions	391
24	Aromaticity Indices from Magnetic Shieldings Zhongfang Chen, Thomas Heine, Paul v. R. Schleyer, and Dage Sundholm	395
24.1	Introduction	395
24.2	An Overview of Aromaticity Indices Based on Magnetic Shielding	395
24.3	Applications	401
24.4	Outlook	405
25	Fullerenes Thomas Heine	409
25.1	Introduction	409
25.2	Efficient Computation of NMR Parameters of Fullerenes and Their Derivatives	410
25.3	Classical IPR Fullerenes	411
25.4	¹³C NMR Spectra of Isomeric Fullerene Addition Compounds	413
25.5	Endohedral Fullerenes	414
25.6	Fullerene Dimers and Dimer-like Compounds	416
25.7	Solid State NMR of Fullerenes	418
25.8	Summary and Perspectives	418
26	NMR of Transition Metal Compounds Michael Bühl	421
26.1	Introduction	421
26.2	Ligand Chemical Shifts	422
26.3	Metal Chemical Shifts	424
26.4	Spin–Spin Coupling Constants	427
26.5	Miscellaneous	428
26.6	Conclusion and Outlook	429
27	Characterization of NMR Tensors via Experiment and Theory Roderick E. Wasylishen	433
27.1	Introduction	433
27.2	Magnetic Shielding and Chemical Shifts	434
27.3	Nuclear Spin–Spin Coupling	439
27.4	NMR Spectra of Quadrupolar Nuclei in Solids	443
27.5	Conclusions	444
28	Calculations of Nuclear Magnetic Resonance Parameters in Zeolites Annick Goursot and Dorothée Berthomieu	449
28.1	Introduction	449
28.2	Theoretical Methods	451
28.3	NMR of Framework Elements: Structure Characterization	453
28.4	¹H NMR: Acidity and Proton Transfer	455
28.5	NMR Studies of Guest Molecules in Zeolites: in situ NMR	457
28.6	Conclusions	459
	Part D EPR Parameters, Methodological Aspects
29	DFT Calculations of EPR Hyperfine Coupling Tensors Markéta L. Munzarová	463
29.1	Introduction	463
29.2	Theoretical Background	464
29.3	The Performance of the Model	467
29.4	Concluding Remarks	479
30	Ab Initio Post-Hartree–Fock Calculations of Hyperfine Coupling Tensors and Their Comparison with DFT Approaches Bernd Engels	483
30.1	Introduction	483
30.2	Problems Appearing in MR-CI Computations of A_iso	485
30.3	Error Cancellations in Computations of A_iso with DFT	489
30.4	Concluding Remarks	491
31	Alternative Fermi Contact Operators for EPR and NMR Vitaly A. Rassolov and Daniel M. Chipman	493
31.1	Introduction	493
31.2	Derivation of New Alternative Operators	494
31.3	Formal Properties of Short-Range Alternative Operators	496
31.4	EPR Calculations	499
31.5	NMR Calculations	501
31.6	Conclusions	503
32	Calculation of EPR g-Tensors with Density Functional Theory Serguei Patchkovskii and Georg Schreckenbach	505
32.1	Introduction	505
32.2	The Physical Origin of the g-Tensor	506
32.3	DFT Expressions for g-Tensors of Isolated Molecules	508
32.4	Numerical Performance of the DFT Approaches	519
32.5	Summary and Outlook	530
33	Ab Initio Calculations of g-Tensors Gerald H. Lushington	533
34	Zero-Field Splitting Frank Neese	541
34.1	Introduction	541
34.2	Zero-Field Splittings in EPR Spectroscopy	542
34.3	Theory of Zero-Field Splittings	552
34.4	Calculation of Zero-Field Splittings	557
34.5	Conclusions	561
	Part E EPR Parameters, Applications
35	Computation of Hyperfine Coupling Tensors to Complement EPR Experiments Fuqiang Ban, James W. Gauld, and Russell J. Boyd	567
35.1	Introduction	567
35.2	Insight Gained from a Conventional Ab Initio Approach	568
35.3	Benchmark Results Using Conventional Methods on Static Gas-phase Structures	568
35.4	The Performance of Contracted Pople Basis Sets for Small Radicals Consisting Only of First-Row Atoms	570
35.5	Density Functional Theory: An Alternative to a Conventional Ab Initio Approach	571
35.6	Consideration of Environmental Effects	572
35.7	Illustration of the Applications of DFT Methods to Biological Radicals	574
35.8	Summary	578
36	Applications to EPR in Bioinorganic Chemistry Frank Neese	581
36.1	Introduction	581
36.2	Biological Metal Sites	582
36.3	Concluding Remark	589
	Index	593

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