Hybrid Quartic Force Fields with Atom-Specific Basis Sets: An Efficient Route to Calculate Anharmonic Vibrational Spectra

Key Points

• The aim is to balance computational efficiency and accuracy in calculating anharmonic vibrational spectra for large molecular systems.
• Developed hybrid quartic force fields with atom-specific basis sets.
• Focused on quantum-mechanical calculations of potential energy surfaces (PESs).
• Analyzed vibrational spectra using optimized computational methods.
• Demonstrated improved accuracy in calculating anharmonic vibrational spectra.
• Reduced computational time compared to traditional methods.
• Effectively handled larger molecular systems without compromising performance.