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Part 1 The Trust-region Self-consistent Field Method: Towards a Black Box optimization in Hartree-Fock and Kohn-Sham Theories, L. Thøgersen, J. Olsen, D. Yeager, P. Jørgensen, P. Sałek, and T. Helgaker, J. Chem. Phys. 121, 16 (2004)
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PhD Thesis Optimization of Densitie
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Contents Preface ..................
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Summary............................
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List of Publications This thesis in
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Part 1 Improving Self-consistent Fi
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Page 62 and 63: Part 1 Improving Self-consistent Fi
Page 72 and 73: Part 2 Atomic Orbital Based Respons
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 116 and 117: J. Chem. Phys., Vol. 121, No. 1, 1
Page 129 and 130: THE JOURNAL OF CHEMICAL PHYSICS 123
Page 131 and 132: 074103-3 Trust-region self-consiste
Page 139 and 140: 074103-11 Trust-region self-consist
Page 145: 074103-17 Trust-region self-consist
Page 149 and 150: Chemical Physics Letters 393 (2004)
Page 151 and 152: 38 L. Thøgersen, J. Olsen / Chemic
Page 157: Part 3 Equilibrium Geometry of the
Page 160 and 161: Equilibrium Geometry of Ethynyl Rad
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Equilibrium Geometry of Ethynyl Rad
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