- 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
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Wed Sep 24 12:24:18 BST 1997