An implementation of analytic second derivatives of the gradient-corrected density functional energy
- 15 May 1994
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 100 (10) , 7429-7442
- https://doi.org/10.1063/1.466887
Abstract
We report an implementation of analytic second derivatives with respect to nuclear displacement of the Kohn–Sham energy for gradient-corrected functionals. The second derivative equations are given in a form well-suited for computer implementation, and the exchange-correlation contributions are discussed in detail. The algorithms presented have favorable asymptotic exchange-correlation cost scaling requirements relative to other aspects of the calculation. The results obtained show that analytic calculation of Kohn–Sham second derivatives is indeed a viable technique in practice.Keywords
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