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Ab initio studies on van der Waals molecules. A comparative study with several basis sets of the C 2 v HeLi2 system
Author(s) -
Matías Manuel,
Tel Luis M.,
Novoa Juan J.
Publication year - 1987
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540080107
Subject(s) - hartree–fock method , van der waals force , ab initio , basis set , basis (linear algebra) , chemistry , superposition principle , atomic physics , physics , quantum mechanics , molecule , mathematics , geometry
The potential energy surface of the van der Waals system HeLi2 is computed for the case in which the system has C 2 v symmetry and at the Li‐Li distance (5.005 bohrs). A comparative study of the results for the two methods used, ab initio Hartree‐Fock and second‐order Møller‐Plesset, and several basis sets, ranging from minimal to near Hartree‐Fock quality, is also done. The results show the importance of correcting the basis set superposition error, and the need, in order to obtain a good description of the potential, of basis sets with polarization functions on all the atoms, when the Møller‐Plesset method is used. At the Hartree‐Fock level, the MINI‐1 basis gives results almost of the same quality as the near Hartree‐Fock basis.