S66非共价相互作用基准MP2-F12基集收敛性:互补辅助基集(CABS)的可转移性

arXiv: Chemical Physics Pub Date : 2017-05-04 DOI:10.1063/1.5012285

Nitai Sylvetsky, Manoj K. Kesharwani, Jan M. L. Martin

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引用次数: 7

摘要

F12显式相关计算的互补辅助基集在轨道基集之间的可转移性似乎比通常假设的要高。我们还发现，aVnZ-F12基集，最初是考虑到阴离子体系，似乎在非共价相互作用中也很优越，并提出了一个合适的CABS序列。

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MP2-F12 Basis Set Convergence for the S66 Noncovalent Interactions Benchmark: Transferability of the Complementary Auxiliary Basis Set (CABS)

Complementary auxiliary basis sets for F12 explicitly correlated calculations appear to be more transferable between orbital basis sets than has been generally assumed. We also find that aVnZ-F12 basis sets, originally developed with anionic systems in mind, appear to be superior for noncovalent interactions as well, and propose a suitable CABS sequence for them.

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arXiv: Chemical Physics

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