𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Basis sets for molecular interactions: Part 3. Properties of isolated subunits

✍ Scribed by Zdzisław Latajka

Book ID
113257109
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
895 KB
Volume
205
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Reduced-size polarized basis sets for ca
Reduced-size polarized basis sets for calculations of molecular electric properties. I. The basis set generation
✍ Zuzana Benkova; Andrzej J. Sadlej; Roma E. Oakes; Steven E. J. Bell 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 105 KB 👁 1 views

## Abstract Following the recent studies of basis sets explicitly dependent on oscillatory external electric field we have investigated the possibility of some further truncation of the so‐called polarized basis sets without any major deterioration of the computed data for molecular dipole moments,

Generation of a basis set for the calcul
Generation of a basis set for the calculation of molecular magnetic properties
✍ Michał Jaszuński; Ludwik Adamowicz 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 335 KB

Completeness condltlons have been appkd III thz theory of molecular magnetrc properttes to determme the best gauge for a given basis set They can smukly be used to optmuse the basis for a fLxed gauge orlgm Test results mdlclte that the gauge dependence of the calculated properties can be slgmfkantly