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Semiempirical antisymmetrized geminal power calculation for molecular spectra

✍ Scribed by W. Daniel Edwards; N. Yngve Öhrn; Brian L. Weiner; Michael C. Zerner

Book ID
104581418
Publisher
John Wiley and Sons
Year
1984
Tongue
English
Weight
501 KB
Volume
26
Category
Article
ISSN
0020-7608

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📜 SIMILAR VOLUMES

Semiempirical implementation of strictly
Semiempirical implementation of strictly localized geminals for analysis of molecular electronic structure
✍ A. M. Tokmachev; A. L. Tchougréeff 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 213 KB 👁 1 views

## Abstract Approximate electronic trial wave function taken as the antisymmetrized product of strictly localized geminals (APSLG) is implemented for semiempirical analysis of molecular electronic structure of “organic” compounds and for calculations of their heats of formation. This resulted in an

Calculation of molecular vibrations: Sel
Calculation of molecular vibrations: Selective scaling factors for semiempirical force constants
✍ Grunenberg, J.; Herges, R. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 238 KB 👁 1 views

The complete force constant matrices of a set of 50 aliphatic and aromatic hydrocarbons are calculated at the density functional theory Ž . B3LYPr6᎐31 q G d, p and semiempirical PM3 levels of theory. After transformation from Cartesian to nonredundant internal coordinates, the errors in the semiempi