| Autor: |
Hirano, Toshiyuki, Sato, Fumitoshi |
| Předmět: |
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| Zdroj: |
AIP Conference Proceedings; 2024, Vol. 3030 Issue 1, p1-4, 4p |
| Abstrakt: |
With the advancement of quantum chemical calculation technology and the development of massively parallel computers, canonical molecular orbital (CMO) calculations of macromolecules such as proteins are becoming readily available. The results obtained from CMO calculations of large molecules are also enormous. Even for CMO calculations of large molecules, the analytical methods are the same as those used for small molecules. Therefore, the development of efficient analytical methods for enormous CMO calculation results is required. In this report, we have proposed an analytical method for large-scale CMO calculations using the MO-overlap method and present specific examples. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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