✦ LIBER ✦

Splicing I: Using mixed basis sets in ab initio calculations

✍ Scribed by Jan H. Jensen; Mark S. Gordon

Book ID: 102879521
Publisher: John Wiley and Sons
Year: 1991
Tongue: English
Weight: 515 KB
Volume: 12
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540120403

No coin nor oath required. For personal study only.

✦ Synopsis

The effect of mixing (or "splicing") extended and minimal basis sets on molecular properties such as geometries, Mulliken charges, dipoles, and internal rotation barriers was studied for several test molecules. The effect is gauged by comparison with full extended basis set calculations. It is found that splicing improves most properties relative to full minimal basis set calculations, and little accuracy is lost if the splicing is done in a judicious manner.

📜 SIMILAR VOLUMES

Hermite-Gaussian functions as basis sets

Hermite-Gaussian functions as basis sets in ab initio calculations

✍ K. Kovačević; M. Primorac 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 452 KB

Intermolecular interactions : use of sma

Intermolecular interactions : use of small basis sets in ab initio calculations

✍ E. Kochanski 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 455 KB

Ab initio calculations on transition met

Ab initio calculations on transition metal compounds using small minimal GTO basis sets

✍ L. Seijo; Z. Barandiaran; M. Klobukowski; S. Huzinaga 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 236 KB

A group 01 small minimal GTO basis sc~5 was lested for a set or molecules containing first-and second-row transition metal atoms. The resul& are more uniform in quality Lhan Lhose obtained by the use 01 the STOJG basis sek.

On balanced basis sets in ab initio calc

On balanced basis sets in ab initio calculations of transition metal complexes

✍ L.G. Vanquickenborne; J. Verhulst; B. Coussens; M. Hendrickx; K. Pierloot 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 772 KB

Ab initio calculations on structure and

Ab initio calculations on structure and hydrogen bonding in hydrogen diformate using various basis sets

✍ J. Mavri; M. Hodos̆c̆ek; D. Hadz̆i 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 581 KB

Ab initio Hartree—Fock calculations of m

Ab initio Hartree—Fock calculations of model polyacetylene chains using a Christoffersen basis set

✍ J.L. Brédas; J.M. André; J. Delhalle 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 734 KB