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Journal article
Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals
Journal of chemical theory and computation : JCTC
04/Aug/2023
Abstract
We present correlation consistent basis sets for explicitly correlated (F12) calculations, denoted VnZ(-PP)-F12-wis (n = D,T), for the d-block elements. The cc-pVDZ-F12-wis basis set is contracted to [8s7p5d2f] for the 3d-block, while its ECP counterpart for the 4d and 5d-blocks, cc-pVDZ-PP-F12-wis, is contracted to [6s6p5d2f]. The corresponding contracted sizes for cc-pVTZ(-PP)-F12-wis are [9s8p6d3f2g] for the 3d-block elements and [7s7p6d3f2g] for the 4d and 5d-block elements. Our VnZ(-PP)-F12-wis basis sets are evaluated on challenging test sets for metal–organic barrier heights (MOBH35) and group-11 metal clusters (CUAGAU-2). In F12 calculations, they are found to be about as close to the complete basis set limit as the combination of standard cc-pVnZ-F12 on main-group elements with the standard aug-cc-pV(n+1)Z(-PP) basis sets on the transition metal(s). While our basis sets are somewhat more compact than aug-cc-pV(n+1)Z(-PP), the CPU time benefit is negligible for catalytic complexes that contain only one or two transition metals among dozens of main-group elements; however, it is somewhat more significant for metal clusters.
Details
- Title
- Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals
- Creators
- Emmanouil Semidalas (null) - 972WIS_INST___97Jan M L Martin (Corresponding Author) - 972WIS_INST___97
- Resource Type
- Journal article
- Publication Details
- Journal of chemical theory and computation : JCTC
- Number of pages
- 15
- DOI
- https://doi.org/10.1021/acs.jctc.3c00506
- Grant note
- J.M.L.M. would like to acknowledge helpful discussions over the years with Prof. Kirk A. Peterson (Washington State University). The authors would like to thank Dr. Mark Vilensky for technical assistance with ChemFarm, and Dr. Margarita Shepelenko for critical reading of the manuscript prior to submission. E.S. would like to extend his gratitude to Assoc. Prof. Konstantinos Vogiatzis for helpful discussions at the WATOC2020 conference in Vancouver, Canada, July 2022. This research was supported by the Israel Science Foundation (Grant No. 1969/20), the Minerva Foundation (Grant No. 2020/05), and by the Uriel Arnon Memorial Fund for Artificial Intelligence Materials Research (Weizmann Institute of Science). The work of E.S. on this scientific paper was supported by the Onassis Foundation–Scholarship ID (No. FZP 052-2/2021-2022).
- Record Identifier
- 993460184603596
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