Get my PhD Thesis

More documents

Recommendations

Info

1.7 Scaling .......................................................................................................................... 48 1.7.1 Scaling of TRRH ................................................................................................ 49 1.7.2 Scaling of TRDSM ............................................................................................. 51 1.8 Applications.................................................................................................................. 51 1.8.1 Calculations on Small Molecules ....................................................................... 52 1.8.2 Calculations on Metal Complexes...................................................................... 54 1.9 Conclusion .................................................................................................................... 56 Part 2 Atomic Orbital Based Response Theory........................................................ 59 2.1 Introduction................................................................................................................... 59 2.2 AO Based Response Equations in Second Quantization .............................................. 60 2.2.1 The Parameterization.......................................................................................... 60 2.2.2 The Linear Response Function ........................................................................... 62 2.2.3 The Time Development of the Reference State.................................................. 63 2.2.4 The First-order Equation .................................................................................... 64 2.2.5 Pairing................................................................................................................. 66 2.3 Solving the Response Equations................................................................................... 68 2.3.1 Preconditioning................................................................................................... 69 2.3.2 Projections .......................................................................................................... 70 2.4 The Excited State Gradient ........................................................................................... 71 2.4.1 Construction of the Lagrangian .......................................................................... 71 2.4.2 The Lagrange Multipliers ................................................................................... 72 2.4.3 The Geometrical Gradient .................................................................................. 73 2.4.4 The First-order Excited State Properties............................................................. 74 2.5 Test Calculations........................................................................................................... 75 2.6 Conclusion .................................................................................................................... 76 Part 3 Benchmarking for Radicals............................................................................ 77 3.1 Introduction................................................................................................................... 77 3.2 Computational Methods................................................................................................ 77 3.3 Numerical Results......................................................................................................... 79 3.3.1 Convergence of CC and CI Hierarchies ............................................................. 79 3.3.2 The Potential Curve for CN................................................................................ 80 3.3.3 Spectroscopic Constants and Atomization Energy for CN................................. 81 3.3.4 The Vertical Electron Affinity of CN................................................................. 82 3.3.5 The Equilibrium Geometry of CCH ................................................................... 83 3.4 Conclusion .................................................................................................................... 84 ii
Summary....................................................................................................................87 Dansk Resumé ...........................................................................................................89 Appendix A................................................................................................................91 Appendix B................................................................................................................93 Acknowledgements....................................................................................................95 References..................................................................................................................97 iii
Page 1: PhD Thesis Optimization of Densitie
Page 5: Contents Preface ..................
Page 11: List of Publications This thesis in
Page 14 and 15: Part 1 Improving Self-consistent Fi
Page 56 and 57:
Part 1 Improving Self-consistent Fi
Page 58 and 59:
Page 60 and 61:
Page 62 and 63:
Page 64 and 65:
Page 66 and 67:
Page 68 and 69:
Page 70 and 71:
Page 72 and 73:
Part 2 Atomic Orbital Based Respons
Page 74 and 75:
Page 76 and 77:
Page 78 and 79:
Page 80 and 81:
Page 82 and 83:
Page 84 and 85:
Page 86 and 87:
Page 88 and 89:
Page 90 and 91:
Part 3 Benchmarking for Radicals ar
Page 92 and 93:
Part 3 Benchmarking for Radicals le
Page 94 and 95:
Part 3 Benchmarking for Radicals As
Page 96 and 97:
Part 3 Benchmarking for Radicals R
Page 99:
Summary The developments in compute
Page 103:
Appendix A The Derivatives of the D
Page 106 and 107:
Thus, the density element D µν is
Page 109 and 110:
References 1 2 3 4 5 6 7 8 9 C. C.
Page 111:
65 T. Helgaker and P. Jørgensen, T
Page 115 and 116:
JOURNAL OF CHEMICAL PHYSICS VOLUME
Page 117 and 118:
18 J. Chem. Phys., Vol. 121, No. 1,
Page 119 and 120:
Page 121 and 122:
Page 123 and 124:
Page 125 and 126:
Page 127:
Part 1 The Trust-region Self-consis
Page 130 and 131:
074103-2 Thøgersen et al. J. Chem.
Page 132 and 133:
Page 134 and 135:
Page 136 and 137:
Page 138 and 139:
074103-10 Thøgersen et al. J. Chem
Page 140 and 141:
Page 142 and 143:
Page 144 and 145:
Page 147:
Part 3 A Coupled Cluster and Full C
Page 150 and 151:
L. Thøgersen, J. Olsen / Chemical
Page 152 and 153:
Page 154 and 155:
Page 156 and 157:
Page 159 and 160:
3030 J. Phys. Chem. A 2004, 108, 30
Page 161 and 162:
3032 J. Phys. Chem. A, Vol. 108, No
Page 163:
3034 J. Phys. Chem. A, Vol. 108, No
show all

Get my PhD Thesis

Create successful ePaper yourself

Delete template?

Save as template?