A common approximation used in ab initio molecular orbital calculations assumes that the changes in energy due to use of a larger basis set (as in the inclusion of polarization orbitals) and to allowance for electron correlation are additives. Thus, small basis sets may be used for correlated ab ini
โฆ LIBER โฆ
The Interaction of Non-bonding Orbitals in Dicarbonyls: Ab Initio Results on Glyoxal
โ Scribed by T.-K. Ha; W. Hug
- Publisher
- John Wiley and Sons
- Year
- 1971
- Tongue
- German
- Weight
- 176 KB
- Volume
- 54
- Category
- Article
- ISSN
- 0018-019X
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