Journal ArticleDOI
Calculation of the nonlinear optical properties of molecules
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In this paper, a finite field method for the calculation of polarizabilities and hyperpolarizabilities is developed based on both an energy expansion and a dipole moment expansion, implemented in the MOPAC semiempirical program.Abstract:
: A finite field method for the calculation of polarizabilities and hyperpolarizabilities is developed based on both an energy expansion and a dipole moment expansion. This procedure is implemented in the MOPAC semiempirical program. Values and components of the dipole moment (mu), polarizability (alpha), first hyperpolarizability (beta), and second hyperpolarizability (gamma) are calculated as an extension of the usual MOPAC run. Applications to benzene and substituted benzenes are shown as test cases utilizing both MNDO and AM1 Hamiltonians.read more
Citations
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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.
Book ChapterDOI
Chapter 41 – Advances in electronic structure theory: GAMESS a decade later
TL;DR: GAMESS as discussed by the authors is a suite of electronic structure and QM/MM methods (including open-and closed-shell Hartree-Fock which has been essentially ignored here) that can be run on virtually any computer, cluster, massively parallel system or for that matter a desktop Mac or PC.
Journal ArticleDOI
Quantum-Chemical Descriptors in QSAR/QSPR Studies
TL;DR: Applications of quantum chemical descriptors in the development of QSAR/QSPR dealing with the chemical, physical, biochemical, and pharmacological properties of compounds are reviewed.
Journal ArticleDOI
Linear and Nonlinear Optical Properties of Photochromic Molecules and Materials.
Journal ArticleDOI
Problems in the comparison of theoretical and experimental hyperpolarizabilities
TL;DR: In this paper, four commonly used conventions are discussed and simple factors for converting between them presented, and the sum-over-states expression for the calculation of β and γ is described and its correct use in comparing with hyperpolarizabilities obtained using other experimental and theoretical techniques discussed.
References
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Journal ArticleDOI
Optimization of parameters for semiempirical methods I. Method
TL;DR: In this paper, a new method for obtaining optimized parameters for semi-empirical methods has been developed and applied to the modified neglect of diatomic overlap (MNDO) method.
Journal ArticleDOI
Optimization of parameters for semiempirical methods II. Applications
TL;DR: In this paper, the average difference between the predicted heats of formation and experimental values for 657 compounds is 7.8 kcal/mol, and for 106 hypervalent compounds, 13.6 kcal/min.
Journal ArticleDOI
Molecular hyperpolarizabilities. I. Theoretical calculations including correlation
TL;DR: In this article, the Hartree-Fock theory is used as a zeroth-order approximation, with correlation included by using the linked-diagram expansion and many-body perturbation theory, that includes single, double and quadruple excitation diagrams.
Journal ArticleDOI
Calculation of the second-order electronic polarizabilities of some organic molecules. Part 1
TL;DR: In this paper, a version of the CNDO/S method has been re-parametrized by correlating computed and measured dipole moments and transition wavelengths for a range of organic conjugated molecules.