𝔖 Bobbio Scriptorium
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Transferability of atomic descriptions in molecules

✍ Scribed by J. F́ernandez Rico; J. R. Alvarez-Collado; M. Paniagua; R. Ĺopez

Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
549 KB
Volume
30
Category
Article
ISSN
0020-7608

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📜 SIMILAR VOLUMES

Transferability of modified atomic orbit
Transferability of modified atomic orbitals
✍ Shinichi Katsuki 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 319 KB

The modified atomic orbital basis set determined for molecular orbital calculations on a given molecule is shown to be transferable to other molecules. This transferability is examined using the modified atomic orbital basis set determined for the carbon atom in methane for calculations on ethane, p

The transferability of the dynamic corre
The transferability of the dynamic correlation energy in conjugated molecules
✍ Renato Colle; Alessandro Curioni 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 439 KB

The dynamic correlation energy of the ground state of organic conjugated molecules -calculated using the Colle-Salvetti functional -has been decomposed into fragment contributions obtained by integrating the functional inside separate fragment volumes defined as proposed by Bader. It is shown that t