Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 17, Issue 7, Pages 4211-4224Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.1c00422
Keywords
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Funding
- National Research, Development, and Innovation Office (NKFIH) [KKP126451]
- New National Excellence Program of the Ministry for Innovation and Technology from the source of the National Research, Development and Innovation Fund [U'NKP-20-4]
- NRDI Fund [TKP2020 IES]
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The spin-scaling techniques in the RS-DH method have shown robustness and reduced computational expenses, improving the functional methods and having a broad application scope.
Our recently presented range-separated (RS) double-hybrid (DH) time-dependent density functional approach [J. Chem. Theory Comput. 17, 927 (2021)] is combined with spin-scaling techniques. The proposed spin-component-scaled (SCS) and scaled-opposite-spin (SOS) variants are thoroughly tested for almost 500 excitations including the most challenging types. This comprehensive study provides useful information not only about the new approaches but also about the most prominent methods in the DH class. The benchmark calculations confirm the robustness of the RS-DH ansatz, while several tendencies and deficiencies are pointed out for the existing functionals. Our results show that the SCS variant consistently improves the results, while the SOS variant preserves the benefits of the original RS-DH method reducing its computational expenses. It is also demonstrated that, besides our approaches, only the nonempirical functionals provide balanced performance for general applications, while particular methods are only suggested for certain types of excitations.
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