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Quartic coupled cluster force fields for the diazene isomers
- Source :
- Chemical Physics Letters; December 1993, Vol. 215 Issue: 6 p576-581, 6p
- Publication Year :
- 1993
-
Abstract
- The analytic coupled cluster Hessian is used to obtain quartic force fields by finite difference for the isomers of diazene. Use of Hessians as a starting point can yield accurate fields with relatively few calculations. Results with SCF and MP2 are also presented for comparison.
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 215
- Issue :
- 6
- Database :
- Supplemental Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Periodical
- Accession number :
- ejs2441220
- Full Text :
- https://doi.org/10.1016/0009-2614(93)89358-O