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QUEST#4X: An Extension of QUEST#4 for Benchmarking Multireference Wave Function Methods.

Yangyang Song1, Ning Zhang1, Yibo Lei2

  • 1Qingdao Institute for Theoretical and Computational Sciences and Center for Optics Research and Engineering, Shandong University, Qingdao 266237, China.

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A new dataset, QUEST#4X, evaluates multireference methods for open-shell excited states. Static-dynamic-static configuration interaction (SDSCI) and perturbation theory (SDSPT2) show promising accuracy and efficiency.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Existing datasets primarily assess single-reference methods for closed-shell systems.
  • A comprehensive dataset for multireference methods on open-shell excited states is needed.
  • Open-shell systems are crucial for understanding various chemical phenomena.

Purpose of the Study:

  • Introduce QUEST#4X, an extended dataset for evaluating multireference methods.
  • Assess the performance of static-dynamic-static configuration interaction (SDSCI) and static-dynamic-static second-order perturbation theory (SDSPT2).
  • Provide benchmarks for low-lying excited states of open-shell systems.

Main Methods:

  • Developed the QUEST#4X dataset, extending QUEST#4 for open-shell systems.
  • Utilized iterative configuration interaction with selection and second-order perturbation correction (iCIPT2) for near-exact benchmarks.
  • Calibrated SDSCI and SDSPT2 against iCIPT2 results.

Main Results:

  • SDSCI demonstrates accuracy comparable to internally contracted multireference configuration interaction with singles and doubles (ic-MRCISD) at lower computational cost.
  • SDSPT2 exhibits performance similar to multistate n-electron valence second-order perturbation theory (MS-NEVPT2).
  • SDSPT2 offers a unified approach for single and multiple state calculations.

Conclusions:

  • SDSCI and SDSPT2 are validated as accurate and efficient methods for open-shell excited states.
  • The QUEST#4X dataset provides a robust platform for future method development.
  • These findings establish a strong foundation for the application of SDSCI and SDSPT2.