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Gaussian basis sets for CO2molecule generated with the molecular improved generator coordinate Hartree–Fock method

✍ Scribed by M. T. Barreto; E. P. Muniz; F. E. Jorge; A. G. Cunha

Book ID
105885733
Publisher
Springer
Year
2005
Tongue
English
Weight
75 KB
Volume
113
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES

A universal Gaussian basis set for atoms
A universal Gaussian basis set for atoms cerium through lawrencium generated with the generator coordinate Hartree-Fock method
✍ Jorge, F. E.; De Castro, E. V. R.; Da Silva, A. B. F. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 124 KB 👁 2 views

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

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✍ J. C. Pinheiro; F. E. Jorge; E. V. R. de Castro 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 373 KB 👁 2 views

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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✍ H.F.M. da Costa; A.M. Simas; V.H. Smith Jr.; M. Trsic 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 260 KB

Generator coordinate Hartree-Fock calculations were performed for the fourteen-electron diatomic molecules Nz, CO and BF. The ground state HF energy and multipole electric moments were calculated. The Grifftn-Wheeler HF equations were solved by discretization with the aid of the HONDO program. The G