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Estimating the basis set superposition error in the CCSD(T)(F12) explicitly correlated method using the example of a water dimer

✍ Scribed by Belikov, V. V.; Bokhan, D. A.; Trubnikov, D. N.


Book ID
121879389
Publisher
International Academic Publishing Co (Nauka/Interperiodica)
Year
2014
Tongue
English
Weight
229 KB
Volume
88
Category
Article
ISSN
0036-0244

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## Abstract We evaluate the performance of ten functionals (B3LYP, M05, M05‐2X, M06, M06‐2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6‐31G(d) to aug‐cc‐pV5Z for the calculation of the H‐bonded water dimer with the goal of defining which