Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?

ABSTRACT: Key components of organic-based electro-optic devices are challenging to design or optimize because they exhibit nonlinear optical responses, which are difficult to model or rationalize. Computational chemistry furnishes the tools to investigate extensive collections of molecules in the quest for target compounds. Among the electronic structure methods that provide static nonlinear optical properties (SNLOPs), density functional approximations (DFAs) are often preferred because of their low cost/accuracy ratio. However, the accuracy of the SNLOPs critically depends on the amount of exact exchange and electron correlation included in the DFA, precluding the reliable calculation of many molecular systems. In this scenario, wave function methods such as MP2, CCSD, and CCSD(T) constitute a rel

SUBMITTER: Naim C 

PROVIDER: S-EPMC10061658 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature