| Page |
| ABSTRACT | 1 |
| CONTENTS | 2 |
| 1. INTRODUCTION | 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 |
| 2. ONE-CENTRE ELECTRON-REPULSIONS | 19, 20, 21, 22, 23, 24, 25, 26, 27 |
| 3. TWO-CENTRE ELECTRON-REPULSIONS | 28, 29, 30, 31, 32, 33, 34 |
| 4. MULTI-CENTRE ELECTRON-REPULSIONS | 35, 36, 37, 38, 39, 40, 41, 42 |
| 4.1 COULOMB POTENTIAL | 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 |
| 4.2 EXCHANGE POTENTIAL | 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 |
| 5. GRADIENTS OF ELECTRON-REPULSIONS | 76, 77, 78 |
| 5.1 COULOMB POTENTIAL | 79, 80, 81, 82, 83 |
| 5.2 EXCHANGE POTENTIAL | 84, 85, 86, 87, 88 |
| APPENDIX A: RADIAL TRANSFORMATIONS | 89, 90, 91, 92, 93, 94, 95, 96 |
| APPENDIX B: INTERACTION MATRIX ASSEMBLY | 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118 |
| APPENDIX C: 2- AND 4-INDEX TRANSFORMATIONS | 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137 |
| APPENDIX D: APPLICATION OF MOLECULAR SYMMETRY | 138, 139, 140, 141, 142, 143 |
| D1: TRANSFORMATION OF FUNCTIONS & OPERATORS | 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163 |
| D2: TRANSFORMATION OF ORBITALS | 164, 165, 166, 167, 168, 169, 170 |
| D3: TRANSFORMATION OF MOLECULAR INTEGRALS | 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185 |
| D4: PRE-GENERATION OF MOLECULAR INTEGRALS | 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200 |
| D5: POST-GENERATION OF MOLECULAR INTEGRALS | 201, 202, 203, 204, 205, 206 |
| D6: GENERATION OF MOLECULAR PROPERTIES | 207, 208, 209, 210, 211 |
| APPENDIX E: ASYMPTOTIC INTERMOLECULAR INTEGRALS | 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225 |
| APPENDIX F: LEAST-SQUARES INTERPOLATION | 226, 227, 228, 229, 230, 231, 232, 233, 234 |
| ACKNOWLEDGEMENTS | 235 |
| REFERENCES | 236, 237 |
