Comparison of the performance of various gradient‐corrected exchange and correlation functionals in density functional theory: Case studies of CO and N 2 O molecules

An investigation of the influence of various gradient‐corrected exchange and correlation functionals on the bond lengths and dipole moments of CO and N 2 O has been carried out using density functional theory. It is shown that whereas some functionals are found to be more sensitive to the basis set quality than are others, the more commonly used gradient‐corrected functionals lead to properties in very good agreement with experiment provided that a sufficiently large basis set is employed. © 1995 John Wiley & Sons, Inc.