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Crystal Field Theory - Octahedral Complexes

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Related Experiment Video

Updated: Dec 27, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Published on: May 27, 2020

Nonlinear response time-dependent density functional theory combined with the effective fragment potential method.

Federico Zahariev¹, Mark S Gordon¹

¹Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.

The Journal of Chemical Physics

|May 17, 2014

Summary

This study extends time-dependent density functional theory with the effective fragment potential (TDDFT/EFP) method into the nonlinear-response regime. The new approach accurately predicts nonlinear optical properties, including two-photon absorption, with and without solvent effects.

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Published on: January 25, 2020

Area of Science:

Computational chemistry
Quantum chemistry
Theoretical chemistry

Background:

Linear response time-dependent density functional theory (TDDFT) is a standard method for calculating molecular properties.
Extending these methods to the nonlinear-response regime is crucial for understanding advanced optical phenomena.
Incorporating solvent effects accurately is essential for realistic molecular simulations.

Purpose of the Study:

To extend the TDDFT/EFP method to the nonlinear-response regime.
To implement the nonlinear-response TDDFT/EFP method in the GAMESS quantum chemistry package.
To enable the calculation of two-photon absorption cross sections with solvent effects.

Main Methods:

Development and implementation of a nonlinear-response TDDFT/EFP formalism.
Utilizing the GAMESS computational chemistry package for calculations.
Calculation of nonlinear optical properties for selected molecules.

Main Results:

Successful extension of TDDFT/EFP to the nonlinear-response regime.
Implementation of the method within GAMESS.
Accurate qualitative predictions of gas-phase nonlinear properties and aqueous solvent shifts.

Conclusions:

The nonlinear-response TDDFT/EFP method provides a robust framework for studying molecular nonlinear optical properties.
The inclusion of solvent effects via EFP is critical for accurate predictions.
This method advances the capability of computational chemistry for simulating complex optical phenomena.