Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13-15 elements
Journal Article
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· Journal of Chemical Physics
New correlation consistent-like basis sets have been developed for the post-d group 13-15 elements (Ga-As, In-Sb, Tl-Bi) employing accurate, small-core relativistic pseudopotentials. The resulting basis sets, which are denoted cc-pVnZ-PP, are appropriate for valence electron correlation and range in size from (8s7p7d)/[4s3p2d] for the cc-pVDZ-PP to (16s13p12d3f2g1h)/[7s7p5d3f2g1h] for the cc pV5Z-PP sets. Benchmark calculations on selected diatomic molecules (As{sub 2}, Sb{sub 2}, Bi{sub 2}, AsN, SbN, BiN, GeO, SnO, PbO, GaCl, InCl, TlCl, GaH, InH, and TlH) are reported using these new basis sets at the coupled cluster level of theory. Much like their all-electron counterparts, the cc pVnZ-PP basis sets yield systematic convergence of total energies and spectroscopic constants. In several cases all-electron benchmark calculations were also carried out for comparison. The results from the pseudopotential and all-electron calculations were nearly identical when scalar relativity was accurately included in the all-electron work. Diffuse-augmented basis sets, aug-cc-pVnZ-PP, have also been developed and have been used in calculations of the atomic electron affinities.
- Research Organization:
- Pacific Northwest National Lab., Richland, WA (US)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 15011248
- Report Number(s):
- PNNL-SA-43660; KC0301020
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 21 Vol. 119; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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