MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS EMPLOYING A PLANE-WAVE BASIS - A COMPARISON WITH GAUSSIAN-BASIS CALCULATIONS

A study is presented comparing molecular structures using plane wave p seudopotential and conventional Gaussian basis density functional meth ods. The relative accuracy of the two methods is discussed for a range of small molecules. The results show that the plane wave method can r eproduce the accuracy of large Gaussian basis calculations for non-per iodic systems with a competitive compute time.