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The generator coordinate Hartree-Fock method applied to the choice of a contracted gaussian basis for first-row atoms

✍ Scribed by J.C. Pinheiro; A.B.F. da Silva; M. Trsic

Book ID
114142133
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
657 KB
Volume
394
Category
Article
ISSN
0166-1280

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Generator coordinate Hartree–Fock method
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✍ J. C. Pinheiro; A. B. F. Da Silva; M. Trsic 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 153 KB 👁 2 views

The generator coordinate Hartree᎐Fock GCHF method is employed as a criterion for the selection of a 18 s12 p Gaussian basis for the atoms Na᎐Ar. The role of the weight functions in the assessment of the numerical integration range of the GCHF Ž . equations is shown. The extended basis is then contra

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Accurate Gaussian basis sets (18s for Li and Be and 20s11p for the atoms from B to Ne) for the first-row atoms, generated with an improved generator coordinate Hartree-Fock method, were contracted and enriched with polarization functions. These basis sets were tested for B 2 , C 2 , BeO, CN -, LiF,

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We have applied a discretized version of the generator coordinate Hartree᎐Fock method to generate adapted Gaussian basis sets for atoms Cs Ž . Ž . Zs55 to Lr Z s 103 . Our Hartree᎐Fock total energy results, for all atoms studied, are better than the corresponding Hartree᎐Fock energy results attained

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The generator coordinate Hartree᎐Fock method is applied to Ž . generate a universal Gaussian basis set for the heavy atoms from Ce Z s 58 Ž . through Lr Z s 103 . The Hartree᎐Fock energies obtained with our universal Gaussian basis set are compared with the new numerical Hartree᎐Fock results of Koga