2024/10/31 by Nhan Tri Tran, Tran, Nhan Tri, Lan Nguyen Tran +1 · 1 citation
Biochemistry, Genetics and Molecular Biology · Chemistry · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Electron Spin Resonance Studies #FOS: Physical sciences #Photochemistry and Electron Transfer Studies #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.2411.00251
openalex publication_date 2024/10/31 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Intermolecular charge-transfer (xCT) excited states important for various practical applications are challenging for many standard computational methods. It is highly desirable to have an affordable method that can treat xCT states accurately. In the present work, we extend our self-consistent perturbation methods, named one-body second-order Møller-Plesset (OBMP2) and its spin-opposite scaling variant, for excited states without additional costs to the ground state. We then assessed their performance for the prediction of xCT excitation energies. Thanks to self-consistency, our methods yield small errors relative to high-level coupled cluster methods and outperform other same scaling (N5) methods like CC2 and ADC(2). In particular, the spin-opposite scaling variant (O2BMP2), whose scaling can be reduced to N4, can even reach the accuracy of CC3 (N7) with errors less than 0.1 eV. This method is thus highly promising for treating xCT states in large compounds vital for applications.