𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The generator coordinate Hartree-Fock method for molecular systems. Formalism and first applications to H2, LiH and Li2

✍ Scribed by H.F.M. da Costa; A.B.F. da Silva; J.R. Mohallem; A.M. Simas; M. Trsic


Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
483 KB
Volume
154
Category
Article
ISSN
0301-0104

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


The generator coordinate Hartree—Fock me
✍ 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

Adapted Gaussian basis sets for atoms Cs
✍ Jorge, F. E.; Librelon, P. R.; Neto, A. Canal 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 152 KB 👁 2 views

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

An improved generator coordinate Hartree
✍ 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,

Generator coordinate Hartree–Fock method
✍ 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