Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
82 (1985), S. 1969-1972
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The two usual definitions of energy increments that characterize convergence of electronic energy calculations are shown to be numerically significantly different. In two special cases, helium and neon, their ratios are approximately 1.4. Care must be exercised when comparing calculations from separate sources lest differences of definition be interpreted physically.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.448959
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