S. Creuzet et J. Langlet, THEORETICAL DETERMINATION OF STRUCTURAL PARAMETERS FOR S-TRIAZINE ANDSOME DERIVATIVES - COMPARISON BETWEEN ABINITIO AND SEMIEMPIRICAL CALCULATIONS, Chemical physics letters, 208(5-6), 1993, pp. 511-516
The structures of s-triazine and some derivatives have been determined
by ab initio computations with the 6-3 1 G and Dunning basis sets aug
mented by polarization functions. The effect of addition of the polari
zation functions as well as correlation effects, using a Moller-Plesse
t procedure, is analyzed. Comparison is made with experimental data an
d other calculations available from the literature. Basis set effects
are evaluated. Moreover, a comparison is made with semi-empirical calc
ulations using the AM1 method. Such semi-empirical methods are widely
used for the study of compounds of biological or chemical interest and
such a comparison provides an evaluation of the approximation involve
d in these methods.