𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Note on the use of hard-core potentials in transfer reactions

✍ Scribed by J. Dobes̆


Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
384 KB
Volume
235
Category
Article
ISSN
0375-9474

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


On the use of common effective core pote
✍ Christoph van Wüllen 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 456 KB 👁 2 views

The performance of effective core potentials adjusted at the Hartree-Fock level but applied in density functional calculations has been tested in a set of calculations using various basis sets and/or core potentials. Test molecules have been the first-row transition-metal carbonyls Cr(CO),, Fe(CO),,

A cautionary note on the use of the froz
✍ Heinz Hofmann; Elke Hünsele; Timothy Clark 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 275 KB 👁 2 views

Test calculations have shown that correlation energies calculated using the frozen-core approximation in programs, such as the Gaussian series, that assume the lowest MOs to be the core orbitals may be significantly in error. Some valence orbitals in systems involving the heavier alkali metals and e