✦ LIBER ✦

On the use of small atomic basis sets in non-empirical molecular calculations

✍ Scribed by H. B. Jansen; P. Ros

Publisher: Springer
Year: 1972
Tongue: English
Weight: 557 KB
Volume: 27
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00528153

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Preparation of small atomic gaussian bas

Preparation of small atomic gaussian basis sets for molecular calculations

✍ Jan Andzelm; Elżbieta Radzio-Andzelm; Mariusz Klobukowski 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 218 KB

Choice of the optimal basis set in calcu

Choice of the optimal basis set in calculations on many atom inorganic molecules using the non-empirical MO LCAO SSP method

✍ N. M. Klimenko; M. E. Dyatkina 📂 Article 📅 1970 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 478 KB

A small gaussian basis set for non-empir

A small gaussian basis set for non-empirical all-electron SCF calculations on iodine compounds

✍ Bernd M. Rode 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 433 KB

A small gaussian lobe basis is given for MO SCF calculations on iodine compounds within reasonable computing times. The reliability of the calculations is tested by a comparison of the calculated with the experimental X-ray fluorescence spectrum of iodine. The agreement of both, as well as the corre

Gaussian basis functions for use in mole

Gaussian basis functions for use in molecular calculations. Contraction of (12s9p) atomic basis sets for the second row atoms

✍ T.H. Dunning Jr. 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 500 KB

Non-empirical calculations and basis set

Non-empirical calculations and basis set effects on the inversion geometry of the aniline molecule

✍ Andreas Wolf; Ursula Voets; Hans -Herbert Schmidtke 📂 Article 📅 1979 🏛 Springer 🌐 English ⚖ 518 KB

Representations of atomic virtual orbita

Representations of atomic virtual orbitals for use in semi-empirical molecular orbital calculations

✍ Joyce H. Corrington 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 537 KB

In semi-cmpiricnl molcculnr orbital cnlculntions it is frcqucntly desirable to include in the basis set of atomic orbitals low energy virtual atomic orbitnls. Criteria for representing the spectroscopically obscrvcd virtual orbitxls by single Slnter-type orbitnls @TO) are discussed. Representations