A modified PCILO framework using the CNDO/Boyd–Whitehead parametrization

Abstract

The CNDO/BW modification of the C N D O /~ approximation was used within the PCILO framework. It was shown on some significant examples that all the good results of the original PCILO-CNDO/~ method can be reproduced by the modified version PCILO-CNDO/BW at least. Thus, preserving the quality of its results a computer-expense-reduced PCILO method is proposed for calculations on large molecular systems.