Preparation of evil program for welding seam track

Abstract

We compiled an EHMO program including f orbitals, in which the overlapping integral including f orbitals was obtained using Slater or Clementi orbital index. This program can calculate the molecular orbital wave function, orbital energy level, total energy, charge population of atomic orbitals and charge population of bonds. We used this program to calculate the energies of several molecules using Slater and Clementi orbital indices respectively, and the results were relatively consistent.