期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 32, 期 13, 页码 2896-2901出版社
WILEY-BLACKWELL
DOI: 10.1002/jcc.21872
关键词
basis set superposition error; Van der Waals; dispersion; helium dimer
资金
- Korea Science and Engineering Foundation, Ministry of Education, Science and Technology [R32-2008-000-10180-0]
- National Natural science Foundation of China [10774103, 10974138]
- National Research Foundation of Korea [R32-2011-000-10180-0] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
This article investigates the errors in supermolecule calculations for the helium dimer. In a full CI calculation, there are two errors. One is the basis set superposition error (BSSE), the other is the basis set convergence error (BSCE). Both of the errors arise from the incompleteness of the basis set. These two errors make opposite contributions to the interaction energies. The BSCE is by far the largest error in the short range and larger than (but much closer to) BSSE around the Van der Waals minimum. Only at the long range, the BSSE becomes the larger error. The BSCE and BSSE largely cancel each other over the Van der Waals well. Accordingly, it may be recommended to not include the BSSE for the calculation of the potential energy curve from short distance till well beyond the Van der Waals minimum, but it may be recommended to include the BSSE correction if an accurate tail behavior is required. Only if the calculation has used a very large basis set, one can refrain from including the counterpoise correction in the full potential range. These results are based on full CI calculations with the aug-cc-pVXZ (X = D, T, Q, 5) basis sets. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 2896-2900, 2011
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