ISSN:
1432-2234
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract It is demonstrated that in the calculation of CNDO/2 charge density distributions the monoatomic overlap densities necessarily must be taken into account. Otherwise electron densities are obtained which are not invariant to molecular rotations and generally of wrong symmetry.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00528877