A velocity formulation of pure and mixed first hyperpolarizabilities for HRS-OA is derived using velocity operators in quadratic response functions, yielding origin-independent results with one-to-one correspondence to gauge-origin shifts in the length formulation.
Aidas , author C
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physics.chem-ph 2years
2026 2representative citing papers
Benchmarking of SOPPA-based methods shows HRPA(D) and SOPPA(CCSD) as most accurate overall for polarizabilities, with clear performance differences between aromatic and non-aromatic molecules and across frequency regimes.
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Velocity Formulations for Hyper-Rayleigh Scattering Optical Activity Spectroscopy: Addressing the Origin-dependence Problem
A velocity formulation of pure and mixed first hyperpolarizabilities for HRS-OA is derived using velocity operators in quadratic response functions, yielding origin-independent results with one-to-one correspondence to gauge-origin shifts in the length formulation.
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Benchmarking SOPPA-based methods for the calculation of static and dynamic polarizabilities
Benchmarking of SOPPA-based methods shows HRPA(D) and SOPPA(CCSD) as most accurate overall for polarizabilities, with clear performance differences between aromatic and non-aromatic molecules and across frequency regimes.