𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The generator coordinate Hartree—Fock method for molecular systems. Near Hartree—Fock limit calculations for N2, CO and BF

✍ Scribed by H.F.M. da Costa; A.M. Simas; V.H. Smith Jr.; M. Trsic

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
260 KB
Volume
192
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

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 Gaussian type basis was of size 26s 18p 1 Od7f for each atom. The results are of near numerical HF quality.

📜 SIMILAR VOLUMES

Adapted Gaussian basis sets for atoms Cs
Adapted Gaussian basis sets for atoms Cs to Lr based on the generator coordinate Hartree-Fock method
✍ 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

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

Generator coordinate Hartree–Fock method
Generator coordinate Hartree–Fock method applied to the choice of a contracted Gaussian basis for the second-row atoms
✍ 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

An improved generator coordinate Hartree
An improved generator coordinate Hartree–Fock method applied to the choice of contracted Gaussian basis sets for first-row diatomic molecules
✍ 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,