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• W2079688533 abstract "A comparison of basis set and RI errors in MP2-F12/3C correlation contributions to a test set of atomization energies. Compact auxiliary basis sets matched to the standard aug-cc-pV n Z and aug-cc-pV( n + d )Z orbital basis sets have been developed for use as resolution-of-the-identity (RI) sets in explicitly correlated F12 calculations. The resulting RI errors from using these sets have been benchmarked in calculations of atomization energies and electron affinities for a number of representative small molecules. These errors were always more than an order of magnitude smaller than the residual basis set error for a given choice of orbital basis set." @default.
• W2079688533 created "2016-06-24" @default.
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• W2079688533 creator A5029596133 @default.
• W2079688533 date "2009-07-01" @default.
• W2079688533 modified "2023-10-17" @default.
• W2079688533 title "Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets" @default.
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• W2079688533 doi "https://doi.org/10.1016/j.cplett.2009.06.003" @default.
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