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A remark on the comparison between the roothaan open shell and half-electron method

✍ Scribed by P. Čársky; R. Zahradník

Book ID
104791307
Publisher
Springer
Year
1972
Tongue
English
Weight
349 KB
Volume
26
Category
Article
ISSN
1432-2234

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✍ Manas Banerjee; Sankar Prasad Bhattacharyya 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 556 KB

## 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