β Scribed by J. Gasteiger; C. Rudolph; J. Sadowski
No coin nor oath required. For personal study only.
A system has been developed that can automatically generate three-dimensional atomic coordinates from the constitution of a molecule as expressed by a connection table. The program, CORINA, is applicable to the entire range of organic chemistry. It can also handle structures that are beyond the scope of some other programs, e. g,, macrocyclic and polymacrocyclic molecules. Computation times are short and the results compare favorably with data from X-ray crystallography and with those of molecular mechanics calculations.
π SIMILAR VOLUMES
## Abstract General analytic formulas for derivatives of real Slater orbitals with respect to the Cartesian coordinates __x__ and __y__ have been derived. The application of this result to molecular geometry optimization or to the construction of a force constant matrix is briefly discussed.
## Abstract Several definitions of an atom in a molecule (AIM) in threeβdimensional (3D) space, including both fuzzy and disjoint domains, are used to calculate electron sharing indices (ESI) and related electronic aromaticity measures, namely, __I__~ring~ and multicenter indices (MCI), for a wide