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Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods
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Image of FIG. 1.
FIG. 1.

Comparison of errors per atom obtained with RI-J2 vs , in connection with def2-QZVPP. The rectangles indicate the mean deviation for both ABF types separately for compounds containing only -elements (plus hydrogen), , compounds also containing -elements, , or -elements, . The test set was taken from Ref. 18. Explicitly listed are molecules with striking errors: 1–3 denote , , and , and 4–6 denote , , and , respectively.


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Table I.

Errors (in ) resulting from integral approximations in HF (J and K approximated, JK-HF), DFT/BP86 (only J approximated, J-DFT), and MP2 calculations for benzene with MOBF SVP, TZVPP, and QZVPP. results from Ref. 4, where denotes an aCD with . RI results for different auxiliary bases (J2, JK, ) from the present work as described in text. C-MP2@JK-HF and C-MP2@HF denote MP2 treatments on top of JK-HF and conventional HF. The number of basis functions is given in parentheses.

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Table II.

Comparison of errors in total DFT(BLYP/cc-pVTZ) energies, in , and maximum error in bond distances, in pm, for 1C-CD4 (Ref. 4). RI-J2 and (this work). and denote the numbers of MOBF and ABF, respectively.

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Table III.

Comparison of CD and RI results of BLYP/cc-pVTZ calculations for linear . denotes the time per SCF iteration, the time for a gradient, in seconds, and errors of the total energy in . Auxiliary basis sets of type RI-J1, RI-J2, and , as described in text.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods