Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy

• Published in: Journal of molecular modeling Vol. 25; no. 10; pp. 313 - 12
• Main Authors: Kupka, Teobald, Buczek, Aneta, Broda, Małgorzata A., Mnich, Adrianna, Kar, Tapas
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.10.2019; Springer Nature B.V
• Subjects: Basis functions; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Dimers; Interaction parameters; Mathematical analysis; Molecular Medicine; Original Paper; Polarization; Theoretical and Computational Chemistry; Zdzislaw Latajka 70th Birthday Festschrift; Polarized-consistent; CBS; Water dimer; Correlation-consistent; Fitting formula; CCSD(T); Basis sets

Detailed study of Jensen’s polarization-consistent vs. Dunning’s correlation-consistent basis set families performance on the extrapolation of raw and counterpoise-corrected interaction energies of water dimer using coupled cluster with single, double, and perturbative correction for connected tripl...