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A many‐body perturbation theory and coupled cluster study of the water dimer
Author(s) -
Harrison Robert J.,
Bartlett Rodney J.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560300738
Subject(s) - counterpoise , water dimer , basis set , coupled cluster , perturbation theory (quantum mechanics) , superposition principle , dimer , interaction energy , perturbation (astronomy) , chemistry , physics , atomic physics , molecule , computational chemistry , molecular physics , quantum mechanics , nuclear magnetic resonance , hydrogen bond
The interaction energy of two water molecules is evaluated at several levels of theory in a better than double zeta plus polarization basis set. Our CCSD + T ( CCSD ) results should be quite close to the full CI result in this case. Results are compared with variation–perturbation results for the dispersion energy. Counterpoise‐corrected correlated results are used to examine the importance of basis set superposition effects in this system.