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The Importance of Including Dynamic Electron Correlation in ab Initio Calculations

✍ Scribed by Borden, Weston Thatcher; Davidson, Ernest R.

Book ID
127343729
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
200 KB
Volume
29
Category
Article
ISSN
0001-4842

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πŸ“œ SIMILAR VOLUMES

Ab initio calculation of polyethylene de
Ab initio calculation of polyethylene deformation including electron correlation effects
✍ Suhai, S. πŸ“‚ Article πŸ“… 1983 πŸ› Wiley (John Wiley & Sons) 🌐 English βš– 403 KB

## Abstract The longitudinal acoustic elastic modulus of polyethylene has been calculated with the aid of the __ab initio__ crystal orbital method applying corrections also for electronic correlation effects. The basis set and correlation dependence of the elastic modulus have been investigated. Th