Collect. Czech. Chem. Commun. 2003, 68, 340-356

Towards Universal R12 Consistent Basis Sets

Jozef Nogaa,b,* and Pierre Valironb

a Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84236 Bratislava, Slovakia
b Laboratoire d'Astrophysique, UMR 5571 CNRS, Université Joseph Fourier, BP 53, F-38041 Grenoble Cedex 9, France


Using H- and H2 as examples, it is demonstrated that parameters of the one-electron basis sets optimized for explicitly correlated R12 calculations are quite different from those developed for conventional calculations that utilize a usual configuration interaction expansion for the wavefunction. Systematic development of universal R12 suited basis sets is suggested, using the even-tempered paradigm. In explicitly correlated calculations, such R12 consistent basis sets should describe the given atom in a variety of bonding situations with a few μEh absolute accuracy.

Keywords: Electron correlation; Universal basis set; Explicitly correlated wavefunctions; R12 ansatz; Ab initio calculations; MP2.

References: 66 live references.