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BSSE‐free description of intermolecular force constants in hydrogen fluoride and water dimers
Author(s) -
Bende A.,
KnappMohammady M.,
Suhai S.
Publication year - 2003
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.10501
Subject(s) - basis set , chemistry , intermolecular force , electronic correlation , hamiltonian (control theory) , hydrogen fluoride , perturbation theory (quantum mechanics) , force constant , density functional theory , computational chemistry , atomic physics , quantum chemistry , quantum mechanics , molecule , physics , mathematics , inorganic chemistry , mathematical optimization , supramolecular chemistry
Theoretical studies have been performed to calculate the force constants and harmonic vibrational frequencies in the hydrogen fluoride and water dimers. The calculations have been undertaken both at the Hartree–Fock and correlated (second‐order Møller–Plesset perturbation theory) levels of theory using several different basis sets ranging from the weak to the intermediate. The basis set superposition error (BSSE) has been excluded by using the chemical Hamiltonian approach. The results show that the BSSE influence is significant in the force constants and harmonic vibrational frequencies even if electron correlation is accounted for, so removing the BSSE is important. The results are compared with those obtained by the basis independent density‐functional tight‐binding method. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003