Atomic and molecular correlation energies with explicitly correlated Gaussian geminals. V. Cartesian Gaussian geminals and the neon atom

摘要

Correlation energy through third order and various coupledhyphen;pair correlation energies have been calculated for the neon atom using a basis set of explicitly correlated Gaussian geminals. Improved versions of functionals introduced in earlier papers of this series have been used. Our results are in very good agreement with accurate results of Lindgren and Salomonson and Jankowskietal. obtained with techniques specific for atoms. Our values are estimated to be accurate to about 1 mhartree. The results of this paper show that the method of Gaussian geminals is very competitive for systems withpelectrons and should be able to achieve lsquo;lsquo;chemical accuracyrsquo;rsquo; for small molecules containing first and second row atoms.