期刊
MOLECULAR PHYSICS
卷 118, 期 19-20, 页码 -出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2020.1769872
关键词
Benchmark; core ionized states; coupled cluster theory; basis set selection; core-valence separation; contracted basis sets
资金
- U.S. National Science Foundation [CHE-1856342]
- Simons Fellowship in Theoretical Physics from CFEL/DESY
- Mildred Dresselhaus Award from CFEL/DESY
- DTUChemistry -Department ofChemistry, Technical University of Denmark
- Independent Research Fund Denmark-Natural Sciences, DFF-RP2 grant [701400258B]
- European Union's Horizon 2020 Research and Innovation Programme under the Marie Sklodowska-Curie Grant [765739]
We present a study on basis set effects in correlated calculations of core-level states. While it is well recognised that the core-level states require using more extensive basis sets than their valence counterparts, the standard strategy has been to use large contracted basis sets, such as the cc-pVXZ or cc-pCVXZ series. Building upon the ideas of Besleyet al.[J. Chem. Phys.130, 124308 (2009)], we show that a much more effective strategy is to use uncontracted bases, such as core or fully uncontracted Pople's basis. The physical grounds behind this approach are explained and illustrated by numeric results. We also discuss other cost-saving strategies, such as virtual space truncation and mixed precision execution.
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