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Van Lenthe JH, Zwaans R, Van Dam HJ, et al. Starting SCF calculations by superposition of atomic densities. J Comput Chem. 2006;27(8):926-32doi: 10.1002/jcc.20393.
Van Lenthe, J. H., Zwaans, R., Van Dam, H. J., & Guest, M. F. (2006). Starting SCF calculations by superposition of atomic densities. Journal of computational chemistry, 27(8), 926-32. https://doi.org/10.1002/jcc.20393
Van Lenthe, J H, et al. "Starting SCF calculations by superposition of atomic densities." Journal of computational chemistry vol. 27,8 (2006): 926-32. doi: https://doi.org/10.1002/jcc.20393
Van Lenthe JH, Zwaans R, Van Dam HJ, Guest MF. Starting SCF calculations by superposition of atomic densities. J Comput Chem. 2006 Jun;27(8):926-32. doi: 10.1002/jcc.20393. PMID: 16557519.
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J Comput Chem. 2006 Jun;27(8):926-32. doi: 10.1002/jcc.20393.

Starting SCF calculations by superposition of atomic densities.

Journal of computational chemistry

J H Van Lenthe, R Zwaans, H J J Van Dam, M F Guest

Affiliations

  1. Theoretical Chemistry Group, Department of Organic Chemistry and Catalysis, Debye Institute, Utrecht University, Padualaan 8, 3584 CH Utrecht, The Netherlands. [email protected]

PMID: 16557519 DOI: 10.1002/jcc.20393

Abstract

We describe the procedure to start an SCF calculation of the general type from a sum of atomic electron densities, as implemented in GAMESS-UK. Although the procedure is well known for closed-shell calculations and was already suggested when the Direct SCF procedure was proposed, the general procedure is less obvious. For instance, there is no need to converge the corresponding closed-shell Hartree-Fock calculation when dealing with an open-shell species. We describe the various choices and illustrate them with test calculations, showing that the procedure is easier, and on average better, than starting from a converged minimal basis calculation and much better than using a bare nucleus Hamiltonian.

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