Second and third derivatives of the linear combination of Gaussian type orbitals–local spin density energy
- 1 May 1990
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 92 (9) , 5422-5429
- https://doi.org/10.1063/1.458520
Abstract
A practical formulation of the analytical second and third derivatives of the linear combination of Gaussian type orbitals–local spin density energy is presented. The equations obtained hold with little modification for density gradient corrected exchange-correlation functionals. The efficiency and accuracy of future computer implementation of these equations are discussed.Keywords
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