ChemInform Abstract: The Importance of Including Dynamic Electron Correlation in ab initio Calculations
β Scribed by W. T. BORDEN; E. R. DAVIDSON
- Book ID
- 112032867
- Publisher
- John Wiley and Sons
- Year
- 2010
- Weight
- 23 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0931-7597
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π SIMILAR VOLUMES
## 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
Very acc~atc ab initio calculations using gaussian basis sets and including valence shell correlation axe performed for the potential energy surfaces of the two lowest states of the BH? radical. The calculated molecuku properties are in good agreement with experimental results except for tk O-O tran