A single point energy calculation and geometric optimization of porphin molecule in ground state using density functional theory (DFT) method

Abstract

We have calculated the total energy of porphin molecule in vacuum and its ground state and have determined its geometric optimization using Hartree-Fock (HF) theory and density functional theory (DFT). Calculation with DFT using 6-31G(d,p) as basis sets ad B3LYP as exchange correlation gives the total energy of porphin molecule with better precision than the one calculated by HF theory. And from determination of geometric optimization of porphin molecule by DFT, give good agreement results with experimental values.