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Comment on “A possible definition of basis set superposition error”

✍ Scribed by Maciej Gutowski; Małgorzata M. Szczȩśniak; Grzegorz Chałasínski

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
569 KB
Volume
241
Category
Article
ISSN
0009-2614

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Reply to comment on “A possible definiti
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Special SCF LCAO MO type equations are derived, permitting "supermolecule" calculations for intermolecular interactions, excluding basis set superposition error (BSSE) from the beginning on the basis of the "chemical Hamiltonian approach". (No additional "monomer" calculations are necessary to corre

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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

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Recently, two different but conceptually similar basis set Ž . superposition error BSSE free second-order perturbation theoretical schemes were developed by us that are being based on the chemical Hamiltonian Ž . approach CHA . Using these CHA-MP2 and CHA-PT2 methods, a comparison is made between th