𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules

✍ Scribed by Torrent-Sucarrat, Miquel; Solà, Miquel; Duran, Miquel; Luis, Josep M.; Kirtman, Bernard

Book ID
115472890
Publisher
American Institute of Physics
Year
2003
Tongue
English
Weight
327 KB
Volume
118
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio studies of 1,3-sigmatropic rea
Ab initio studies of 1,3-sigmatropic rearrangements: Effect of basis set and electron correlation
✍ William R. Rodwell; Willem J. Bouma; Leo Radom 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 391 KB

## Abstract __Ab initio__ molecular‐orbital theory has been used to study the 1,3‐sigmatropic hydrogen rearrangements: propene → propene, formic acic → formic acid, and vinyl alcohol → acetaldehyde. Fully optimized structures of stable molecules and transition states have been determined using grad

Ab initio calculations of the structure
Ab initio calculations of the structure and properties of disiloxane. The effect of electron correlation and basis set extension
✍ Micheal R. Bär; Joachim. Sauer 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 672 KB

Ab initio calculations on the SCF, MP2, CI( SD) and CPF level are presented for disiloxane. The convergence of the results is studied for a series of basis sets of increasing quality. Large basis sets including f functions are necessary to obtain reliable results for the structure and the barrier to

Ab initio finite oligomer method for non
Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers. Effect of electron correlation on the static longitudinal hyperpolarizability of polyacetylene
✍ Teressa Tangredi Toto; Joseph L. Toto; Celso P. de Melo; Muhammad Hasan; Bernard 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 472 KB

We continue our development of the finite oligomer method for computing nonlinear optical properties of conjugated polymers. Using polyacetylene as an example it is shown how the effect of electron correlation on the static longitudinal hyperpolarizability can be accurately determined from calculati