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• W2025483852 endingPage "129" @default.
• W2025483852 startingPage "119" @default.
• W2025483852 abstract "We have estimated bulk properties of the Ar2 van der Waals complex using ab initio potentials in an effort to assess the validity and reliability of a partial counterpoise correction (extended indirect counterpoise (EICP)) previously proposed (S. Tolosa, J. Espinosa and F.J. Olivares del Valle, J. Comput. Chem., 12 (1991) 611) to avoid the basis set superposition error. Three types of potentials are used (uncorrected, full-counterpoise (CP) corrected and EICP corrected) to estimate the second virial coefficient and transport properties in the van der Waals association Ar2. It is found that the EICP correction provides a more satisfactory response than the CP correction under the same working conditions (basis set, level of calculation, etc.), especially in the repulsive zone and in the minimum of the potential. This conclusion may be particularly relevant when more complex systems are studied, for which calculations using large basis sets (with f- or g-type functions) or higher MP terms are very expensive in terms of computer use." @default.
• W2025483852 created "2016-06-24" @default.
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• W2025483852 date "1994-01-01" @default.
• W2025483852 modified "2023-09-27" @default.
• W2025483852 title "Calculations of the second virial coefficient and of the transport properties using BSSE-corrupted ab initio potentials" @default.
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• W2025483852 doi "https://doi.org/10.1016/0166-1280(94)80178-9" @default.
• W2025483852 hasPublicationYear "1994" @default.
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