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تسجيل مستخدم جديدA Simplified Approach to Simulating Raman Spectra from Ab Initio Molecular Dynamics
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We describe a simplified approach to simulating Raman spectra using ab initio molecular dynamics (AIMD) calculations. Our protocol relies on on-the-fly calculations of approximate molecular polarizabilities using a sum over orbitals (as opposed to states) method.
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