𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Hartree–Fock exchange fitting basis sets for H to Rn

✍ Scribed by Florian Weigend

Book ID
102303071
Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
225 KB
Volume
29
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

For elements H to Rn (except Lanthanides), a series of auxiliary basis sets fitting exchange and also Coulomb potentials in Hartree–Fock treatments (RI‐JK‐HF) is presented. A large set of small molecules representing nearly each element in all its common oxidation states was used to assess the quality of these auxiliary bases. For orbital basis sets of triple zeta valence and quadruple zeta valence quality, errors in total energies arising from the RI‐JK approximation are below ∼1 meV per atom in molecular compounds. Accuracy of RI‐JK‐approximated HF wave functions is sufficient for being used for post‐HF treatments like Møller–Plesset perturbation theory, MP2. Compared to nonapproximated treatments, RI‐JK‐HF leads to large computational savings for quadruple zeta valence orbital bases and, in case of small to midsize systems, to significant savings for triple zeta valence bases. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008

📜 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

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,