In:
The Journal of Chemical Physics, AIP Publishing, Vol. 100, No. 10 ( 1994-05-15), p. 7429-7442
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.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
1994
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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