𝔖 Bobbio Scriptorium
✦   LIBER   ✦

All-electron Dirac—Fock—Slater SCF calculations of the Au2 molecule

✍ Scribed by T. Baştuǧ; D. Heinemann; W.-D. Sepp; D. Kolb; B. Fricke


Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
457 KB
Volume
211
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Parallelization of four-component calcul
✍ M. Pernpointner; L. Visscher; W. A. de Jong; R. Broer 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 219 KB

The treatment of relativity and electron correlation on an equal footing is essential for the computation of systems containing heavy elements. Correlation treatments that are based on four-component Dirac-Hartree-Fock calculations presently provide the most accurate, albeit costly, way of taking re

An all-electron Hartree—Fock investigati
✍ Irene Shim; Karl A. Gingerich 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 547 KB

In the present imestigation u e present all-electron ab initio Hartree-Fock (HF) calculations of the three low-lying electronic sr.nes '2. 'X+\_ and '11 resulting from rhe interaction between an yttrium atom in the 'D4d'5s2 term and a p&sdium atcJm in the 'S Id" term. The basis sets used xxers of do

Electronic structure of porphyrins. All-
✍ Gerald M. Maggiora; Ludwik J. Weimann 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 351 KB

All-valence-electron SCF MO CI calculations of the spectra of dianion and free base porphin were performed. Comparisons are made with other SCF MO CI calculations and with experiment. The results obtained are seen to be in reasonable agreement with experiment. Characteristics of the calculated ba