Importance of polarization and correlation effects in ab initio prediction of the acetaldehyde methyl torsional barrier
β Scribed by Leszczynski, Jerzy; Goodman, Lionel
- Book ID
- 126193457
- Publisher
- American Institute of Physics
- Year
- 1993
- Tongue
- English
- Weight
- 407 KB
- Volume
- 99
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.466035
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π SIMILAR VOLUMES
Scvcral cuamplrs UC presented IO show that esllmarcd thud-order MgUcr-Plcwt (hlP3) relative cncrgics obtained horn schcmcs which assume addwwty of corrclz~t~on and poluization function &ccts arc kcly lo pro&k lhc most rcbblc energy compznsons III cxcs whrrc full MP3 c&xdations wtlh polvizstlon bssls
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