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. © 1993.
Quartic coupled cluster force fields for the diazene isomers
Koch, Henrik;
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. © 1993.File in questo prodotto:
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