Table of Contents

   1.1 Overview
   1.2 Why Read This Documentation
   1.3 Chemical Shifts

   2.1 Overview
   2.2 Available Functions
   2.3 Theory
   2.4 Figures
   2.5 Literature Comparisons
   2.6 Examples
   2.7 Example Programs
   2.8 Constructors

2.8.1 IntRank2
2.8.2 =

   2.9 Spherical Spatial Tensor Functions

2.9.1 A0, A20
2.9.2 A1, A21
2.9.3 Am1, A2m1
2.9.4 A2, A22
2.9.5 Am2, A2m2

   2.10 Cartesian Spatial Tensor Functions

2.10.1 Axx
2.10.2 Ayy
2.10.3 Azz
2.10.4 Axy, Ayx
2.10.5 Axz, Azx
2.10.6 Ayz, Azy

   2.11 Powder Average Facilitator Functions

2.11.1 A0A, A20A
2.11.2 A1A, A21A
2.11.3 A2A, A221A
2.11.4 A0B, A20B
2.11.5 A1B, A21B
2.11.6 A2B, A22B
2.11.7 A2s

   2.12 Asymmetry Functions

2.12.1 eta

   2.13 Auxiliary Functions

2.13.1 setPAS
2.13.2 symmetric
2.13.3 PAS

   2.14 I/O Functions

2.14.1 read
2.14.2 ask
2.14.3 askset
2.14.4 print
2.14.5 <<
2.14.6 printSpherical
2.14.7 printCartesian

   2.15 Description

2.15.1 Overview
2.15.2 Coordinate Systems
2.15.3 Internal Structure
2.15.4 Cartesian Spatial Tensors
2.15.5 Rank 2 Spatial Tensor PAS Components
2.15.6 Rank 2 Spherical Spatial Tensor General Components
2.15.7 Oriented Irreducible Rank 2 Spherical Spatial Tensor Components
2.15.8 Scaled Rank 2 Cartesian Spatial Tensor Components
2.15.9 Rank 2 PAS Equations
2.15.10 Reoriented Irreducible Rank 2 Spherical Spatial Tensor Components

   2.16 Rank 2 Interaction Parameters
   2.17 Literature Comparisons

2.17.1 P.P. Man's "Rank 2 Interactions"

   2.18 Rank 2 Interaction Examples

2.18.1 Zero Field Transitions, First Order Spectra

   2.19 References
   0.1 Programs and Input Files

   3.1 Overview
   3.2 Available Functions
   3.3 Theory Sections
   3.4 Chapter Figures
   3.5 Literature Comparisons
   3.6 Examples
   3.7 Example Programs
   3.8 Constructors

3.8.1 IntDip
3.8.2 =

   3.9 Basic Functions

3.9.1 delzz
3.9.2 DCC
3.9.3 eta
3.9.4 wD
3.9.5 wD0, wDoriented
3.9.6 wDcentral
3.9.7 wD1
3.9.8 xi

   3.10 Spherical Spatial Tensor Functions

3.10.1 A0, A20
3.10.2 A1, A21
3.10.3 Am1, A2m1
3.10.4 A2, A22,
3.10.5 Am2, A2m2

   3.11 Cartesian Spatial Tensor Functions

3.11.1 Axx, Ayy, Azz
3.11.2 Axy, Ayx, Axz,
3.11.3 Azx, Ayz, Azy

   3.12 Powder Average Facilitator Functions

3.12.1 A0A, A20A
3.12.2 A1A, A21A
3.12.3 A2A, A221A
3.12.4 A0B, A20B
3.12.5 A1B, A21B
3.12.6 A2B, A22B
3.12.7 A2s

   3.13 Spin Tensor Functions

3.13.1 Tcomp

   3.14 Auxiliary Functions

3.14.1 setPAS
3.14.2 symmetric
3.14.3 PAS
3.14.4 Dn
3.14.5 wD2DCC
3.14.6 DCC2wD

   3.15 Hamiltonian Functions

3.15.1 H0
3.15.2 H1
3.15.3 Hsec
3.15.4 H

   3.16 I/O Functions

3.16.1 read
3.16.2 ask
3.16.3 askset
3.16.4 print
3.16.5 <<
3.16.6 printSpherical
3.16.7 printCartesian

   3.17 Description

3.17.1 Overview
3.17.2 Coordinate Systems
3.17.3 Internal Structure
3.17.4 Classical Dipole-Dipole Treatment
3.17.5 Quantum Mechanical Formulation
3.17.6 Cartesian Tensor Formulation
3.17.7 Spherical Tensor Formulation
3.17.8 Dipole-Dipole Spherical Tensor Spin Components
3.17.9 Dipole-Dipole Spherical Spatial Tensor Components
3.17.10 Unscaled Spherical Spatial Tensor PAS Components
3.17.11 Scaled Dipolar Spherical Spatial Tensor PAS Components
3.17.12 Dipolar Interaction Constant
3.17.13 Spatial Tensor Rotations
3.17.14 Dipolar Hamiltonian
3.17.15 Dipolar Orientation Angles
3.17.16 Summary

   3.18 Dipolar Interaction Parameters

3.18.1 Spherical Tensor Parameter Set 1
3.18.2 Spherical Tensor Parameter Set 2

   3.19 References
   0.2 Programs and Input Files

   3.1 Overview
   3.2 Available Shift Anisotropy Interaction Functions
   3.3 Quadrupolar Interaction Theory
   3.4 Quadrupolar Interaction Figures
   3.5 Literature Comparisons
   3.6 Quadrupolar Interaction Examples
   3.7 Quadrupolar Interaction Example Programs
   3.8 Quadrupolar Interaction Constructors

3.8.1 IntQuad
3.8.2 =

   3.9 Basic Functions

3.9.1 delzz
3.9.2 QCC, NQCC
3.9.3 eta
3.9.4 wQ
3.9.5 wQ0, wQoriented
3.9.6 wQcentral
3.9.7 wQ1
3.9.8 xi

   3.10 Spherical Spatial Tensor Functions

3.10.1 A0, A20
3.10.2 A1, A21
3.10.3 Am1, A2m1
3.10.4 A2, A22
3.10.5 Am2, A2m2

   3.11 Cartesian Spatial Tensor Functions

3.11.1 Axx
3.11.2 Ayy
3.11.3 Azz
3.11.4 Axy, Ayx
3.11.5 Axz, Azx
3.11.6 Ayz, Azy

   3.12 Powder Average Facilitator Functions

3.12.1 A0A, A20A
3.12.2 A1A, A21A
3.12.3 A2A, A221A
3.12.4 A0B, A20B
3.12.5 A1B, A21B
3.12.6 A2B, A22B
3.12.7 A2s

   3.13 Spin Tensor Functions

3.13.1 Tcomp

   3.14 Auxiliary Functions

3.14.1 setPAS
3.14.2 symmetric
3.14.3 PAS
3.14.4 qn
3.14.5 wQ2QCC
3.14.6 QCC2wQ

   3.15 Hamiltonian Functions

3.15.1 H0
3.15.2 H1
3.15.3 Hsec
3.15.4 H

   3.16 I/O Functions

3.16.1 read
3.16.2 ask
3.16.3 askset
3.16.4 print
3.16.5 <<
3.16.6 printSpherical
3.16.7 printCartesian

   3.17 Description

3.17.1 Overview
3.17.2 Coordinate Systems
3.17.3 Internal Structure
3.17.4 Classical Chemical Shielding Treatment
3.17.5 Quantum Mechanical Formulation
3.17.6 Cartesian Tensor Formulation
3.17.7 Spherical Tensor Formulation
3.17.8 Shift Anisotropy Spherical Tensor Spin Components
3.17.9 Shielding Spherical Spatial Tensor General Components
3.17.10 Unscaled Shielding Spherical Spatial Tensor PAS Components
3.17.11 Scaled Shielding Spherical Spatial Tensor PAS Components
3.17.12 Shielding Anisotropy Interaction Constant
3.17.13 Shielding Anisotropy Interaction Constant
3.17.14 Shielding Anisotropy Hamiltonian
3.17.15 Quadrupolar PAS Equations
3.17.16 Quadrupolar Equations At Any Orientation

   3.18 Shielding Anisotropy Interaction Parameters
   3.19 Literature Comparisons

3.19.1 P.P. Man's "Quadrupolar Interactions"
3.19.2 Alexander Vega's "Quadrupolar Nuclei in Solids"

   3.20 Quadrupolar Interaction Examples

3.20.1 Zero Field Transitions, First Order Spectra

   3.21 References
   0.3 Programs and Input Files

   4.1 Overview
   4.2 Available Functions
   4.3 Theory Sections
   4.4 Chapter Figures
   4.5 Literature Comparisons
   4.6 Examples
   4.7 Example Programs
   4.8 Constructors

4.8.1 IntQuad
4.8.2 =

   4.9 Basic Functions

4.9.1 delzz
4.9.2 QCC, NQCC
4.9.3 eta
4.9.4 wQ
4.9.5 wQ0, wQoriented
4.9.6 wQcentral
4.9.7 wQ1
4.9.8 xi

   4.10 Spherical Spatial Tensor Functions

4.10.1 A0, A20
4.10.2 A1, A21
4.10.3 Am1, A2m1
4.10.4 A2, A22,
4.10.5 Am2, A2m2

   4.11 Cartesian Spatial Tensor Functions

4.11.1 Axx, Ayy, Azz
4.11.2 Axy, Ayx, Axz,
4.11.3 Azx, Ayz, Azy

   4.12 Powder Average Facilitator Functions

4.12.1 A0A, A20A
4.12.2 A1A, A21A
4.12.3 A2A, A221A
4.12.4 A0B, A20B
4.12.5 A1B, A21B
4.12.6 A2B, A22B
4.12.7 A2s

   4.13 Spin Tensor Functions

4.13.1 Tcomp

   4.14 Auxiliary Functions

4.14.1 setPAS
4.14.2 symmetric
4.14.3 PAS
4.14.4 qn
4.14.5 wQ2QCC
4.14.6 QCC2wQ

   4.15 Hamiltonian Functions

4.15.1 H0
4.15.2 H1
4.15.3 Hsec
4.15.4 H

   4.16 I/O Functions

4.16.1 read
4.16.2 ask
4.16.3 askset
4.16.4 print
4.16.5 <<
4.16.6 printSpherical
4.16.7 printCartesian

   4.17 Description

4.17.1 Overview
4.17.2 Internal Structure
4.17.3 Classical Electrostatics
4.17.4 Quantum Mechanical Formulation
4.17.5 Cartesian Tensor Formulation
4.17.6 Cartesian Tensor Formulation
4.17.7 Spherical Tensor Formulation
4.17.8 Quadrupolar Spherical Tensor Spin Components
4.17.9 Quadrupolar Spherical Spatial Tensor General Components
4.17.10 Unscaled Quadrupolar Spherical Spatial Tensor PAS Components
4.17.11 Scaled Quadrupolar Spherical Spatial Tensor PAS Components
4.17.12 Scaled Quadrupolar Spherical Spatial Tensor Components
4.17.13 Scaled Quadrupolar Cartesian Spatial Tensor Components
4.17.14 Quadrupolar Interaction Constant
4.17.15 Quadrupolar Hamiltonian
4.17.16 Quadrupolar PAS Equations
4.17.17 Quadrupolar Equations At Any Orientation

   4.18 Parameters

4.18.1 Spherical Tensor Parameter Set 1
4.18.2 Spherical Tensor Parameter Set 2
4.18.3 Spherical Tensor Parameter Set 2

   4.19 Literature Comparisons

4.19.1 P.P. Man's "Quadrupolar Interactions"
4.19.2 Alexander Vega's "Quadrupolar Nuclei in Solids"

   4.20 Examples

4.20.1 Zero Field Transitions, First Order Spectra
4.20.2 First Order Powder Spectra
4.20.3 Second Order Powder Spectra, Central Transition

   4.21 References
   3.22 Programs and Input Files

   5.1 Overview
   5.2 Available G Interaction Functions
   5.3 G Interaction Theory
   5.4 G Interaction Figures
   5.5 Literature Comparisons
   5.6 G Interaction Examples
   5.7 G Interaction Example Programs
   5.8 G Interaction Constructors

5.8.1 IntG
5.8.2 =

   5.9 Basic Functions

5.9.1 iso
5.9.2 delzz
5.9.3 GCC, NGCC
5.9.4 eta
5.9.5 wG
5.9.6 wG0, wGoriented
5.9.7 wGcentral
5.9.8 wG1
5.9.9 xi

   5.10 Spherical Spatial Tensor Functions

5.10.1 A0, A20
5.10.2 A1, A21
5.10.3 Am1, A2m1
5.10.4 A2, A22
5.10.5 Am2, A2m2

   5.11 Cartesian Spatial Tensor Functions

5.11.1 Axx
5.11.2 Ayy
5.11.3 Azz
5.11.4 Axy, Ayx
5.11.5 Axz, Azx
5.11.6 Ayz, Azy

   5.12 Powder Average Facilitator Functions

5.12.1 A0A, A20A
5.12.2 A1A, A21A
5.12.3 A2A, A221A
5.12.4 A0B, A20B
5.12.5 A1B, A21B
5.12.6 A2B, A22B
5.12.7 A2s

   5.13 Spin Tensor Functions

5.13.1 Tcomp

   5.14 Auxiliary Functions

5.14.1 setPAS
5.14.2 symmetric
5.14.3 PAS
5.14.4 wG2GCC
5.14.5 GCC2wG

   5.15 Hamiltonian Functions

5.15.1 H0
5.15.2 H1
5.15.3 Hsec
5.15.4 H

   5.16 I/O Functions

5.16.1 read
5.16.2 ask
5.16.3 askset
5.16.4 print
5.16.5 <<
5.16.6 printSpherical
5.16.7 printCartesian

   5.17 Description

5.17.1 Overview
5.17.2 Coordinate Systems
5.17.3 Internal Structure
5.17.4 Classical G Treatment
5.17.5 Quantum Mechanical Formulation
5.17.6 Cartesian Tensor Formulation
5.17.7 Spherical Tensor Formulation
5.17.8 G Interaction Spherical Tensor Spin Components
5.17.9 General Rank 2 Spatial Tensor Components
5.17.10 Unscaled G Spherical Spatial Tensor PAS Components
5.17.11 Scaled G Spherical Spatial Tensor PAS Components
5.17.12 G Interaction Constant
5.17.13 Spatial Tensor Rotations
5.17.14 G Hamiltonian Rotations
5.17.15 G Hamiltonian Units
5.17.16 The Anisotropic G Hamiltonian
5.17.17 The Full G Hamiltonian
5.17.18 Electron Transition Frequencies
5.17.19 G PAS Equations
5.17.20 G Equations At Any Orientation

   5.18 G Interaction Parameters
   5.19 Literature Comparisons

5.19.1

   5.20 G Interaction Examples

5.20.1 Zero Field Transitions, First Order Spectra

   5.21 References
   0.4 Programs and Input Files

   6.1 Overview
   6.2 Available G Interaction Functions
   6.3 G Interaction Theory
   6.4 G Interaction Figures
   6.5 Literature Comparisons
   6.6 G Interaction Examples
   6.7 G Interaction Example Programs
   6.8 G Interaction Constructors

6.8.1 IntG
6.8.2 =

   6.9 Basic Functions

6.9.1 iso
6.9.2 delzz
6.9.3 GCC, NGCC
6.9.4 eta
6.9.5 wG
6.9.6 wG0, wGoriented
6.9.7 wGcentral
6.9.8 wG1
6.9.9 xi

   6.10 Spherical Spatial Tensor Functions

6.10.1 A0, A20
6.10.2 A1, A21
6.10.3 Am1, A2m1
6.10.4 A2, A22
6.10.5 Am2, A2m2

   6.11 Cartesian Spatial Tensor Functions

6.11.1 Axx
6.11.2 Ayy
6.11.3 Azz
6.11.4 Axy, Ayx
6.11.5 Axz, Azx
6.11.6 Ayz, Azy

   6.12 Powder Average Facilitator Functions

6.12.1 A0A, A20A
6.12.2 A1A, A21A
6.12.3 A2A, A221A
6.12.4 A0B, A20B
6.12.5 A1B, A21B
6.12.6 A2B, A22B
6.12.7 A2s

   6.13 Spin Tensor Functions

6.13.1 Tcomp

   6.14 Auxiliary Functions

6.14.1 setPAS
6.14.2 symmetric
6.14.3 PAS
6.14.4 wG2GCC
6.14.5 GCC2wG

   6.15 Hamiltonian Functions

6.15.1 H0
6.15.2 H1
6.15.3 Hsec
6.15.4 H

   6.16 I/O Functions

6.16.1 read
6.16.2 ask
6.16.3 askset
6.16.4 print
6.16.5 <<
6.16.6 printSpherical
6.16.7 printCartesian

   6.17 Description

6.17.1 Overview
6.17.2 Coordinate Systems
6.17.3 Internal Structure
6.17.4 Classical G Treatment
6.17.5 Quantum Mechanical Formulation
6.17.6 Cartesian Tensor Formulation
6.17.7 Spherical Tensor Formulation
6.17.8 G Interaction Spherical Tensor Spin Components
6.17.9 General Rank 2 Spatial Tensor Components
6.17.10 Unscaled G Spherical Spatial Tensor PAS Components
6.17.11 Scaled G Spherical Spatial Tensor PAS Components
6.17.12 G Interaction Constant
6.17.13 Spatial Tensor Rotations
6.17.14 G Hamiltonian Rotations
6.17.15 G Hamiltonian Units
6.17.16 The Anisotropic G Hamiltonian
6.17.17 The Full G Hamiltonian
6.17.18 Electron Transition Frequencies
6.17.19 G PAS Equations
6.17.20 G Equations At Any Orientation

   6.18 G Interaction Parameters
   6.19 Literature Comparisons

6.19.1

   6.20 G Interaction Examples

6.20.1 Zero Field Transitions, First Order Spectra

   6.21 References
   0.5 Programs and Input Files