Journal ArticleDOI
Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers. Effect of electron correlation on the static longitudinal hyperpolarizability of polyacetylene
Reads0
Chats0
TLDR
In this paper, the finite oligomer method for computing nonlinear optical properties of conjugated polymers was used to determine hyperpolarizability of polyacetylene polymers.About:
This article is published in Chemical Physics Letters.The article was published on 1995-09-29. It has received 88 citations till now. The article focuses on the topics: Hyperpolarizability & Polyacetylene.read more
Citations
More filters
Journal ArticleDOI
Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules
Sergei Tretiak,Shaul Mukamel +1 more
TL;DR: Conjugated polymers are primary candidates for new organic optical materials with large nonlinear polarizabilities and potential applications include electroluminescence, light emitting diodes, ultrafast switches, photodetectors, biosensors, and optical limiting materials.
Journal ArticleDOI
Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and Hyperpolarizabilities of Conjugated Oligomers: An Ab Initio Investigation of Polyacetylene Chains
Benoît Champagne,E A Perpète,S. J. A. van Gisbergen,Evert Jan Baerends,J. G. Snijders,C. Soubra-Ghaoui,Kathleen A. Robins,Bernard Kirtman +7 more
TL;DR: In this paper, the authors describe the shortsightedness of the XC potentials which are relatively insensitive to the polarization charge induced by the external electric field at the chain ends, and show that the overestimations are not related to the asymptotic behavior of the potential.
Journal ArticleDOI
On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional.
TL;DR: The Coulomb-attenuating method (CAM-B3LYP) was found to remove to large parts the overestimation observed for standard methods and in many cases provides results close to those of coupled cluster calculations.
Journal ArticleDOI
Electron correlation effects on the first hyperpolarizability of push–pull π-conjugated systems
TL;DR: Among density functional theory exchange-correlation functionals, LC-BLYP is reliable when characterizing the changes of first hyperpolarizability upon enlarging the π-conjugated linker or upon changing the polyyne linker into a polyene segment and the MP2 scheme is by far more accurate.
Journal ArticleDOI
Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π-conjugated systems
TL;DR: Basis set investigations evidence that the linear and nonlinear responses of the radical cation necessitate the use of a less extended basis set than its neutral analog, and basis sets resulting from removing not necessary diffuse functions from the augmented correlation consistent polarized valence double zeta basis set have been shown to provide (hyper)polarizability values of similar quality.
References
More filters
Journal ArticleDOI
General atomic and molecular electronic structure system
Michael W. Schmidt,Kim K. Baldridge,Jerry A. Boatz,Steven T. Elbert,Mark S. Gordon,Jan H. Jensen,Shiro Koseki,Nikita Matsunaga,Kiet A. Nguyen,Shujun Su,Theresa L. Windus,Michel Dupuis,John A. Montgomery +12 more
TL;DR: A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.
Journal ArticleDOI
Evaluation of molecular integrals over Gaussian basis functions
TL;DR: This method is computationally simple and numerically well behaved, and has been incorporated into a new molecular SCF program HONDO, and preliminary tests indicate that it is competitive with existing methods especially for highly angularly dependent functions.
Journal ArticleDOI
Principles for a direct SCF approach to LICAO–MOab-initio calculations
TL;DR: In this article, the principles and structure of an LCAO-MO ab-initio computer program which recalculates all two-electron integrals needed in each SCF iteration are formulated and discussed.
Journal ArticleDOI
Efficient recursive computation of molecular integrals over Cartesian Gaussian functions
TL;DR: The present scheme with a significant saving of computer time is found superior to other currently available methods for molecular integral computations with respect to electron repulsion integrals and their derivatives.