Charge distribution analysis

Run the jobs at the MP2/6-31G(d) level. You should be aware that this is the practice adopted by researchers who include charge distribution analysis in publications. 

Correlated ab initio calculations, atoms-in-molecules charge distribution analysis... 

The B3LYP and PWP electronic structures of the OTiCO insertion product appear to be very similar to the BP one [26]. The net charge distribution analysis shows a charge transfer between Ti and O in the Ti-0 bond, and inspection of the molecular orbitals reveals that only two molecular orbitals (15a and 5a") include contributions from all atoms while others have pure TiO or CO character. The composition of 15a and 5a" orbitals shows that the Ti-C bond arises from... 

We have developed a new technique, Charge Distribution Analysis or CDA. It holds promise of being widely applicable to the study of peroxy and 0 in insulators. It draws on three diagnostic properties of 0" states (i) as long as they are dimerized (= peroxy) they are electrically inactive, (ii) upon dissociation at least some 0 become mobile charge carriers, (iii) 0 which diffuse to the surface cause a positive surface charge. 

There has been considerable effort directed towards the assessment of the covalency or ionicity of various solids. The output of standard ab initio (SCF) Hartree-Fock-Roothaan calculations contains Mulliken (1955) charge distribution analysis parameters such as the atomic-orbital populations, net atomic charges, and bond overlap populations deseribed earlier (Chapter 3), which are often used to discuss the relative covalency or ionicity of materials. Considerable caution is required in using such parameters, however, since net atomic charges and other such quantities are not quantum-mechanical observables that is, they cannot even in principle be measured, and are highly basis-set dependent, as noted by Hehre et al. (1986 pp. 336-41). This is illustrated for molecules more relevant to mineralogy in Table 7.1, in which a number of properties of CO2 and SiOj are shown calculated at various basis-set levels. It is clear... 

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