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Benjamin Helmich‐Paris, Bernardo de Souza, Frank Neese, Róbert Izsák
In the present work, we describe a more accurate and efficient variant of the chain-of-spheres algorithm (COSX) for exchange matrix computations. Higher accuracy for the numerical integration is obtained with new grids that were developed using global optimization techniques. With our new default grids, the average absolute energy errors are much lower than 0.1 kcal/mol, which is desirable to achieve "chemical accuracy." Although the size of the new grids is increased by roughly a factor of 2.5, the excellent efficiency of the original COSX implementation is still further improved in most cases. The evaluation of the analytic electrostatic potential integrals was significantly accelerated by a new implementation of rolled-out versions of the Dupuis-Rys-King and Head-Gordon-Pople algorithms. Compared to our earlier implementation, a twofold speedup is obtained for the frequently used triple-ζ basis sets, while up to a 16-fold speedup is observed for quadruple-ζ basis sets. These large gains are a consequence of both the more efficient integral evaluation and the intermediate exchange matrix computation in a partially contracted basis when generally contracted shells occur. With our new RIJCOSX implementation, we facilitate accurate self-consistent field (SCF) binding energy calculations on a large supra-molecular complex composed of 320 atoms. The binding-energy errors with respect to the fully analytic results are well below 0.1 kcal/mol for the cc-pV(T/Q)Z basis sets and even smaller than for RIJ with fully analytic exchange. At the same time, our RIJCOSX SCF calculation even with the cc-pVQZ basis and the finest grid is 21 times faster than the fully analytic calculation.
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Helmich‐Paris, B., Souza, B. D., Neese, F., & Izsák, R. (2021). An improved chain of spheres for exchange algorithm. The Journal of Chemical Physics, 155(10), 104109. https://doi.org/10.1063/5.0058766
Helmich‐Paris, Benjamin, et al. "An improved chain of spheres for exchange algorithm." The Journal of Chemical Physics, vol. 155, no. 10, 2021, pp. 104109, https://doi.org/10.1063/5.0058766.
Helmich‐Paris, Benjamin, Bernardo de Souza, Frank Neese, and Róbert Izsák. "An improved chain of spheres for exchange algorithm." The Journal of Chemical Physics 155, no. 10 (2021): 104109. https://doi.org/10.1063/5.0058766.
Helmich‐Paris B., Souza B. D., Neese F. [и др.] An improved chain of spheres for exchange algorithm // The Journal of Chemical Physics. — 2021. — Vol. 155, № 10. — P. 104109. — URL: https://doi.org/10.1063/5.0058766
@article{helmichparis2021improved,
title = {{An improved chain of spheres for exchange algorithm}},
author = {Benjamin Helmich‐Paris and Bernardo de Souza and Frank Neese and Róbert Izsák},
journal = {The Journal of Chemical Physics},
year = {2021},
volume = {155},
number = {10},
pages = {104109},
doi = {10.1063/5.0058766},
url = {https://doi.org/10.1063/5.0058766}
}TY - JOUR AU - Helmich‐Paris, Benjamin AU - Souza, Bernardo de AU - Neese, Frank AU - Izsák, Róbert TI - An improved chain of spheres for exchange algorithm JO - The Journal of Chemical Physics VL - 155 IS - 10 SP - 104109 PY - 2021 DA - 2021/09/13 DO - 10.1063/5.0058766 UR - https://doi.org/10.1063/5.0058766 ER -
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