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Basis set modeling for molecular calculations using effective core potential

✍ Scribed by Giordan, Marcelo; Custodio, Rog�rio

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
187 KB
Volume
18
Category
Article
ISSN
0192-8651

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✦ Synopsis

A new approach for developing of basis sets to be used along with effective core potential is systematically studied. The behavior of the Ž . LCAO coefficients versus the ln ␣ 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. Doublezeta 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.

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