List of Tables

• Gross atomic charges calculated by Mulliken and Löwdin analysis.
• Mulliken and Löwdin atomic overlap populations.
• Spilling parameters, atomic Mulliken charges and effective valence charges of bulk crystals.
• Mulliken overlap populations, Mulliken and Pauling electronegativity differences of bulk crystals.
• Mulliken overlap populations, bulk moduli, equilibrium bond lengths and bond moduli for a series of NaCl structure crystals.
• Mulliken overlap populations, bulk moduli, equilibrium bond lengths and bond moduli for a series of zincblende structure crystals.
• Mulliken overlap populations, vibrational frequencies, reduced masses and bond moduli for a series of simple molecules.
• System spin, spilling parameter and Mulliken populations for spin dependent calculations of diatomic molecules.
• Total spin, integrated modulus of spin over the unit cell, spilling parameters and Mulliken spin populations for ferromagnetic and antiferromagnetic crystals.
• Experimentally observed conformations of acetylcholine.
• The relaxed geometries and relative energies for minima on the conformational energy map of acetylcholine.
• The structures used in the ab initio investigation.
• Calculated ground state spins and charges, spin equilibrium constants and high-spin fractions for P450 systems studied.

[CE]M.D. Segall -- An Ab Initio Study of Biological Systems [LO] [RO,LE] [L] [R] plain [C] [L] [R]