Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 77, 3865 (1996)

Key Points

• The study aims to simplify the generalized gradient approximation (GGA) for calculating atomization energies of various molecules.
• Analyzed the UHF atomization energies of molecules Be2, F2, and P2.
• Calculated the mean absolute error of UHF atomization energies.
• The UHF atomization energies for Be2, F2, and P2 were determined as 17, 220, and 141 kcal/mol respectively.
• The mean absolute error across all UHF atomization energies was found to be 69.8 kcal/mol.

Abstract