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

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Computational chemistry methods for nonlinear optical properties are explored. Cost-effective wave function methods like RI-MP2 accurately predict molecular properties, aiding organic electro-optic device design.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Quantum chemistry

Background:

  • Organic electro-optic devices require molecules with nonlinear optical responses.
  • Modeling these responses is challenging with traditional methods.
  • Density functional approximations (DFAs) offer a balance of cost and accuracy but have limitations.

Purpose of the Study:

  • To evaluate various computationally efficient wave function methods for calculating static nonlinear optical properties (SNLOPs).
  • To identify reliable and cost-effective alternatives to traditional high-cost methods like MP2, CCSD, and CCSD(T).
  • To assess the performance of these methods for different orders of nonlinear optical properties.

Main Methods:

  • Investigated reduced-cost wave function methods including RI-MP2, RIJK-MP2, RIJCOSX-MP2, LMP2, SCS-MP2, SOS-MP2, DLPNO-MP2, LNO-CCSD, LNO-CCSD(T), DLPNO-CCSD, DLPNO-CCSD(T0), and DLPNO-CCSD(T1).
  • Calculated dipole moment, polarizability, and hyperpolarizabilities.
  • Compared results against benchmark methods like CCSD(T).

Main Results:

  • RI-MP2, RIJK-MP2, and RIJCOSX-MP2 methods provide cost-effective calculations for first and second hyperpolarizabilities with minimal error compared to MP2.
  • LNO and DLPNO methods showed numerical instabilities for higher-order properties.
  • DLPNO-CCSD(T1) can yield accurate hyperpolarizabilities but is unsuitable for second hyperpolarizabilities.

Conclusions:

  • Optimized wave function methods, particularly RI-MP2 variants, offer a viable computational approach for accurate nonlinear optical property prediction.
  • These methods enable the study of larger molecules, facilitating the discovery of novel materials for electro-optic applications.
  • The findings pave the way for accurate nonlinear optical property calculations at a computational cost competitive with DFAs.