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A Remark on the Comparison between the Roothaan Open Shell and Half-Electron Method

✍ Scribed by P. Čársky; R. Zahradnik

Book ID
104804504
Publisher
Springer
Year
1974
Tongue
English
Weight
25 KB
Volume
33
Category
Article
ISSN
1432-2234

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## Abstract The performance of a recently proposed scaled one‐electron Hamiltonian (SOEH) model is tested against parallel sets of restricted open‐shell calculations by the method of Roothaan. It is found that the energy calculated by SOEH model, in general, lies slightly higher than the energy com