Energy of interaction between two hydrogen atoms by the contracted gaussian type functions

✍ Scribed by M. Urban; T. Lavický

• Publisher: Elsevier Science
• Year: 1972
• Tongue: English
• Weight: 404 KB
• Volume: 16
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(72)80425-1

✦ Synopsis

It was found, that contracted gaussian functions with scaled esponents lead to good binding energy curves of the hydrqen molecuIc and thnt the scaling parameters of the esponer?ts of gaussixn fultrtions are very similar to the scaling puameters of the Slnter orbitals, mainly for s-type functions.

After the introduction of gaussian type functions (CTF's) for quantum chemical calculations, many papers have been published where results obtained in the gaussian basis have been compared with those obtained in the more traditional Slater basis [ I, 21. From these papers it ftillows, that the basis of contracted gaussian type functions (CGTF'S) and the bnsis of the Slater functions which are of comparable extent. lead to wavefunctions of a similar quality [27. It seems, however, that there is little published information on a comparison of the two types of basis functions in equivalent calculations, i.e., calculations in which the number of independent basis functions is the same,