OrnaVerum
v 5.10.00
6 Oct 2018
updated 2 Dec 2019
Page
ABSTRACT1
CONTENTS2
1. INTRODUCTION3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18
2. ONE-CENTRE ELECTRON-REPULSIONS19, 20, 21, 22, 23, 24, 25, 26, 27
3. TWO-CENTRE ELECTRON-REPULSIONS28, 29, 30, 31, 32, 33, 34
4. MULTI-CENTRE ELECTRON-REPULSIONS35, 36, 37, 38, 39, 40, 41, 42
4.1 COULOMB POTENTIAL43, 44, 45, 46, 47, 48, 49, 50, 51, 52
4.2 EXCHANGE POTENTIAL53, 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-REPULSIONS76, 77, 78
5.1 COULOMB POTENTIAL79, 80, 81, 82, 83
5.2 EXCHANGE POTENTIAL84, 85, 86, 87, 88
APPENDIX A: RADIAL TRANSFORMATIONS89, 90, 91, 92, 93, 94, 95, 96
APPENDIX B: INTERACTION MATRIX ASSEMBLY97, 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 TRANSFORMATIONS119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137
APPENDIX D: APPLICATION OF MOLECULAR SYMMETRY138, 139, 140, 141, 142, 143
D1: TRANSFORMATION OF FUNCTIONS & OPERATORS144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163
D2: TRANSFORMATION OF ORBITALS164, 165, 166, 167, 168, 169, 170
D3: TRANSFORMATION OF MOLECULAR INTEGRALS171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185
D4: PRE-GENERATION OF MOLECULAR INTEGRALS186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200
D5: POST-GENERATION OF MOLECULAR INTEGRALS201, 202, 203, 204, 205, 206
D6: GENERATION OF MOLECULAR PROPERTIES207, 208, 209, 210, 211
APPENDIX E: ASYMPTOTIC INTERMOLECULAR INTEGRALS212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225
APPENDIX F: LEAST-SQUARES INTERPOLATION226, 227, 228, 229, 230, 231, 232, 233, 234
ACKNOWLEDGEMENTS235
REFERENCES236, 237