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Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets.
- Source :
-
Journal of Chemical Physics . 4/14/2020, Vol. 152 Issue 14, p1-11. 11p. 4 Charts, 8 Graphs. - Publication Year :
- 2020
-
Abstract
- The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593–1604 (2019)]. Here, we study the differences between effective potentials from fully numerical density functional and optimized effective potential calculations for fixed configurations. We find that the differences are small, overall, and choose exchange-only potentials at the local density approximation level of theory computed on top of Hartree–Fock densities as a good compromise. The differences between potentials arising from different atomic configurations are also found to be small at this level of theory. Furthermore, we discuss the efficient Gaussian-basis implementation of SAP via error function fits to fully numerical atomic radial potentials. The guess obtained from the fitted potentials can be easily implemented in any Gaussian-basis quantum chemistry code in terms of two-electron integrals. Fits covering the whole periodic table from H to Og are reported for non-relativistic as well as fully relativistic four-component calculations that have been carried out with fully numerical approaches. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 152
- Issue :
- 14
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 152045911
- Full Text :
- https://doi.org/10.1063/5.0004046