ABINITIO MOLECULAR FRAGMENT CALCULATIONS WITH PSEUDOPOTENTIALS - HYDROCARBON CALCULATIONS OF DOUBLE-ZETA QUALITY

Pseudopotential theory is introduced into the ab initio FSGO molecular fragment method. A theoretical background for the pseudopotential fragment description and a method for large molecule formation is presented. Core‐valence electron separation is achieved at both levels of the calculations with the resulting simplification of the molecular calculations. Using pseudopotentials of double‐zeta quality a detailed description of pseudopotential molecular fragments CH4 (tetrahedral) and CH3 (planar) is presented. Applications of the pseudo‐FSGO molecular fragment method to hydrocaroons are discussed. The results are compared to those of the original FSGO method and experiment. Copyright © 1979 John Wiley & Sons, Inc.