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Basis set modeling for molecular calculations using effective core potential
Author(s) -
Giordan Marcelo,
Custodio Rogério
Publication year - 1997
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/(sici)1096-987x(19971130)18:15<1918::aid-jcc7>3.0.co;2-r
Subject(s) - basis (linear algebra) , pseudopotential , basis set , series (stratigraphy) , set (abstract data type) , core (optical fiber) , statistical physics , periodic table , range (aeronautics) , computational chemistry , mathematics , computer science , chemistry , physics , quantum mechanics , density functional theory , materials science , geometry , optics , paleontology , composite material , biology , programming language
A new approach for developing of basis sets to be used along with effective core potential is systematically studied. The behavior of the LCAO coefficients versus the ln(α) of the respective primitives can provide simple guidelines to establish the range over which the basis set should be developed or modified, especially when using effective core potential. Double‐zeta basis sets were modeled for SBK pseudopotential from all‐electron basis sets for a series of compounds containing elements of the second period of the periodic table. Application of the modeled basis sets at the Hartree–Fock and MP2 levels of theory shows that the new method provides molecular properties as accurate as those calculated by all‐electron calculations. © 1997 John Wiley & Sons, Inc. J Comput Chem 18 : 1918–1929, 1997