The x‐ray form factors for a bonded hydrogen in the hydrogen molecule have been calculated for a spherical approximation to the bonded atom. These factors may be better suited for the least‐squares… Expand

A contracted Gaussian basis set capable of describing about 63% of the correlation energy of N2 has been used in a detailed configuration-interaction calculation. Second-order perturbation theory… Expand

A formalism is developed which allows overlap, kinetic energy, potential energy and electron repulsion integrals over cartesian Gaussian functions to be expressed in a very compact form involving… Expand

The quantum chemistry literature containa references to a plethora of basis seta, currently numbering almost 100. While professional quantum chemists might become familiar with several dozen of these… Expand

Abstract The density of effectively unpaired electrons employed recently by the authors [J. Am. Chem. Soc. 122 (2000) 186] is identical with the distribution D( r ) of `odd' electrons proposed much… Expand