On the basis set superposition error in potential surface investigations. I. Hydrogen‐bonded complexes with standard basis set functions

Keywords

Counterpoise, Quartic function, Basis (linear algebra), Basis set, Superposition principle

References

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Cited by

• Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc04711dGérard Imbert, B. Fokam Simo — 2017
• Methods for the calculation of n OH in OH-O hydrogen bondsJeanne G. C. M. van Duijneveldt-van de Rijdt, F. B. van Duijneveldt — 1992
• How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?Sı́lvia Simon, Miquel Duran, J. J. Dannenberg — 1996
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• A NEW VARIATIONAL COUPLED-ELECTRON PAIR APPROACH TO THE INTERMOLECULAR INTERACTION CALCULATION IN THE FRAMEWORK OF THE VALENCE BOND THEORY : THE CASE OF THE WATER DIMER SYSTEMRoberto Specchio, Antonino Famulari, Maurizio Sironi — 1999
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