✦ LIBER ✦

Preparation of small atomic Gaussian basis sets for molecular calculations

✍ Scribed by Jan Andzelm; Elżbieta Radzio-Andzelm; Mariusz Klobukowski

Book ID: 119115986
Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 202 KB
Volume: 94
Category: Article
ISSN: 0166-1280
DOI: 10.1016/0166-1280(83)80172-9

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

Property-optimized Gaussian basis sets f

Property-optimized Gaussian basis sets for molecular response calculations

✍ Rappoport, Dmitrij; Furche, Filipp 📂 Article 📅 2010 🏛 American Institute of Physics 🌐 English ⚖ 408 KB

Uniform quality gaussian basis sets for

Uniform quality gaussian basis sets for molecular calculations. III. Charge optimized basis sets

✍ R. A. Poirier; R. Daudel; I. G. Csizmadia 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 657 KB

## Abstract Gradient optimized constrained (2__s__ ≠ 2__p__) and unconstrained (2__s__ ≠ 2__p__) Gaussian 3G basis sets are reported for the first‐row atoms and ions __X__^__O__^, for __Q__ = −2 to +4. Analytic equations have been fitted to the logarithm of the exponents as a function of the nuclea

Small gaussian basis sets for second-row

Small gaussian basis sets for second-row atoms

✍ T. A. Claxton; N. A. Smith 📂 Article 📅 1971 🏛 Springer 🌐 English ⚖ 413 KB

Development of basis sets for molecular

Development of basis sets for molecular calculations. Comparison of tetrahedral gaussian lobe functions and cartesian gaussian basis sets

✍ Dale Spangler; Ralph E. Christoffersen 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 365 KB

Small gaussian basis sets for AB initio

Small gaussian basis sets for AB initio calculations on large molecules

✍ E.L. Mehler; C.H. Paul 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 467 KB

Gausshn basis sets of (Ss, Zp) for carbon, nitrogen, and oxygen, and (7s. Ip) for phosphorous and sulfur hake been ds\eloped for ab initio calculations of biological molecules. Double zeta contracted bases are gRen for all five atoms\_ Minimum bases are given for carbon. nitrogen and oxygen, and a m