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Spherical gaussian basis sets in relativistic quantum chemistry

✍ Scribed by G. Malli

Book ID
107732459
Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
53 KB
Volume
73
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES

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The effectiveness of well-tempered Gaussian basis sets has been tested for the atoms He-Ar, Ag, and Xe, It has been found that orbital exponents optimized through the well-tempered scheme for non-relativistic atoms can be carried over to relativistic calculations to produce wavefunctions close to th

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The prolapse problem in the four-component relativistic Gaussian basis sets, recently developed by Koga, Tatewaki, and Matsuoka for the atoms 1 H through 103 Lr, is discussed. Deficiency in the number of s ΓΎ basis functions is pointed out for the atoms in the fourth and higher periods. A small prola