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Uniform quality gaussian basis sets for molecular calculations, I. C1 hydrocarbons

✍ Scribed by R. A. Poirier; R. Daudel; P. G. Mezey; I. G. Csizmadia

Publisher: John Wiley and Sons
Year: 1980
Tongue: English
Weight: 502 KB
Volume: 18
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560180307

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Uniform quality gaussian basis sets for

Uniform quality gaussian basis sets for molecular calculations. II. C2 hydrocarbons

✍ R. A. Poirier; R. Daudel; I. G. Csizmadia 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 302 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

Uniform quality gaussian basis sets for

Uniform quality gaussian basis sets for molecular calculations. IV. Gradient and charged optimized basis sets for CH4

✍ Raymond A. Poirier; Raymond Daudel; Imre G. Csizmadia 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 336 KB

## Abstract Comparison of the molecular __Q__‐optimized and molecular gradient optimized carbon basis sets for CH**4** showed that molecular __Q__ optimization is an excellent substitute to the more expensive molecular gradient optimization. The parameter __Q__ of the __Q__ optimization is related

Uniform quality gaussian basis sets for

Uniform quality gaussian basis sets for molecular calculations. V. Property optimization: A study on H2O

✍ Raymond Daudel; Raymond A. Poirier; Imre G. Csizmadia 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 483 KB

## Abstract Energy optimization (Eo) and property optimization (PO) were performed on the H~2~O molecule. A definition of the “optimality” κ, a dimensionless quantity of the form has been proposed where ω~i~ is a weighting factor, 〈ǒ〉~i~ is the computed observable, and __O__~i~ is the correspondin

Uniform quality gaussian basis sets for

Uniform quality gaussian basis sets for organo-silicon compounds

✍ P. G. Mezey; K. Yates; G. Theodorakopoulos; I. G. Csizmadia 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 337 KB

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