Calculate ground state energy of Hydro Helium Cation (2+) by Restricted Open shell Hartree Fork method

Abstract

Abstract In this study, the focus is to calculate the ground state energy of the Hydro Helium Cation (2+) with the help of the Open Shell Restricted Hartree-Fock (ROHF) method. In this study, Python code was developed for the calculations and run on the high-performing computers. After calculation, we compare our result with previous work in which the ground state energy of the same molecule was calculated by using the same programming language but with different approximation method. There is some difference in value, and this is due to taking different trial wave functions, approximation of methods, limitations of programming techniques, and our computational knowledge.