✦ LIBER ✦

Capability of pseudopotential methods to simulate all-electron calculations with floating spherical gaussian orbitals

✍ Scribed by J.C. Barthelat; Ph. Durand

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 290 KB
Volume: 40
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)85107-x

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✦ Synopsis

A pseudopotential method has been applied to the calculation of local molecular orbit& for the water molecule in its ground state. Calculated values of the bond length and of the bond angle are in good agreement with those obtained from analogous calculations involving all the electrons. Comparison with cspcrimental data is of the same quality in the two types of calculations.