Concerning the precision of standard density functional programs: GAUSSIAN, MOLPRO, NWCHEM, Q-CHEM, and GAMESS

The density functionals BLYP and B3LYP in five major quantum chemistry packages have been applied to 83 molecules found in the G2/97 test set. The goal of this research is to provide guidelines for researchers concerning the precision to be expected for the various integration grid quadratures implemented within those codes. This work also tests the compatibility of the different methods. These program packages are: GAUSSIAN, MOLPRO, NWCHEM, Q-CHEM, and GAMESS. (c) 2006 Elsevier B.V. All rights reserved.