✦ LIBER ✦

On the relative importance of core and valence shell representations in the calculation of conformational energies using small Gaussian basis sets

✍ Scribed by Paul G. Mezey; Ch. V. S. Ramachandra Rao

Publisher: John Wiley and Sons
Year: 1980
Tongue: English
Weight: 519 KB
Volume: 1
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540010205

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Several “core‐deficient” small Gaussian basis sets were constructed and analyzed in terms of the balance requirements of functions that contribute predominantly to the core. Variations in the conformational energy barriers and geometrical parameters for ammonia and ethane, calculated with these basis sets, were analyzed with a gradient technique. A scheme for the reduction of the size of molecular basis sets is proposed.

📜 SIMILAR VOLUMES

Effect of basis-set completeness on the

Effect of basis-set completeness on the relative importance of triply and quadruply excited configurations in correlation energy calculations

✍ Stephen Wilson; Martyn F. Guest 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 468 KB

It is demonstrated, using the ground state of the water molecule, that the contribution of triply excited cotiIr;ttioas to electron correlation energies m closed-shell systems IS more sensitive to the degree of compteteness of the basis set than tfie component associated Hnth quadruply excited confi