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Kollmar C, Filatov M. Optimized effective potential method: is it possible to obtain an accurate representation of the response function for finite orbital basis sets?. J Chem Phys. 2007;127(11):114104doi: 10.1063/1.2777144.
Kollmar, C., & Filatov, M. (2007). Optimized effective potential method: is it possible to obtain an accurate representation of the response function for finite orbital basis sets?. The Journal of chemical physics, 127(11), 114104. https://doi.org/10.1063/1.2777144
Kollmar, Christian, and Filatov, Michael. "Optimized effective potential method: is it possible to obtain an accurate representation of the response function for finite orbital basis sets?." The Journal of chemical physics vol. 127,11 (2007): 114104. doi: https://doi.org/10.1063/1.2777144
Kollmar C, Filatov M. Optimized effective potential method: is it possible to obtain an accurate representation of the response function for finite orbital basis sets?. J Chem Phys. 2007 Sep 21;127(11):114104. doi: 10.1063/1.2777144. PMID: 17887825.
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J Chem Phys. 2007 Sep 21;127(11):114104. doi: 10.1063/1.2777144.

Optimized effective potential method: is it possible to obtain an accurate representation of the response function for finite orbital basis sets?.

The Journal of chemical physics

Christian Kollmar, Michael Filatov

Affiliations

  1. Department of Theoretical Chemistry, Zernike Institute for Advanced Materials, Rijksuniversiteit Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands. [email protected]

PMID: 17887825 DOI: 10.1063/1.2777144

Abstract

The optimized effective potential (OEP) equations are solved in a matrix representation using the orbital products of occupied and virtual orbitals for the representation of both the local potential and the response function. This results in a direct relationship between the matrix elements of local and nonlocal operators for the exchange-correlation potential. The effect of the truncation of the number of such products in the case of finite orbital basis sets on the OEP orbital and total energies and on the spectrum of eigenvalues of the response function is examined. Test calculations for Ar and Ne show that rather large AO basis sets are needed to obtain an accurate representation of the response function.

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