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<p>Due to the high computational scaling of correlated&#xa0;quantum chemical methods, their application to large molecular systems presents significant challenges, particularly for computation of infrared (IR) and Raman spectra, which is&#xa0;often prohibitively expensive. The fragment-based Molecular Tailoring Approach (MTA), an indigenously developed methodology, has significantly broadened the scope of such studies. The MTA-based software package, MTASpec <a href="https://doi.org/10.17632/m5b5zhxkfh.1">https://doi.org/10.17632/m5b5zhxkfh.1</a>, enables the computation of molecular properties such as the electronic energy, vibrational IR and Raman spectra of large molecules and molecular clusters. This short review provides a comprehensive overview of the capabilities of such MTA-based studies which strike an effective balance between computational efficiency and accuracy. Future directions for enhancing and expanding the applicability of MTASpec for other spectroscopic methods are also discussed, highlighting its potential as a user-friendly, black-box tool for routine quantum chemical spectral investigations.</p> Graphical abstract <p>Molecular tailoring approach (MTA) and MTASpec codes provide an accurate yet inexpensive calculation of vibrational infrared and Raman spectra of spatially extended molecular systems using minimal hardware. Vibrational features of large molecular clusters and biomolecules such as carbohydrates, polypeptides and proteins can thereby be explored in gas- and solvent phases using HF, DFT and correlated methods with extended basis sets. </p>

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Tailoring approach for exploring vibrational features of large molecular systems: A short review

  • 期刊论文

  • 发表日期：

    2025年8月20日

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  • Subodh S Khire,
  • Nityananda Sahu,
  • Shridhar R Gadre

摘要

Due to the high computational scaling of correlated quantum chemical methods, their application to large molecular systems presents significant challenges, particularly for computation of infrared (IR) and Raman spectra, which is often prohibitively expensive. The fragment-based Molecular Tailoring Approach (MTA), an indigenously developed methodology, has significantly broadened the scope of such studies. The MTA-based software package, MTASpec https://doi.org/10.17632/m5b5zhxkfh.1, enables the computation of molecular properties such as the electronic energy, vibrational IR and Raman spectra of large molecules and molecular clusters. This short review provides a comprehensive overview of the capabilities of such MTA-based studies which strike an effective balance between computational efficiency and accuracy. Future directions for enhancing and expanding the applicability of MTASpec for other spectroscopic methods are also discussed, highlighting its potential as a user-friendly, black-box tool for routine quantum chemical spectral investigations.

Graphical abstract

Molecular tailoring approach (MTA) and MTASpec codes provide an accurate yet inexpensive calculation of vibrational infrared and Raman spectra of spatially extended molecular systems using minimal hardware. Vibrational features of large molecular clusters and biomolecules such as carbohydrates, polypeptides and proteins can thereby be explored in gas- and solvent phases using HF, DFT and correlated methods with extended basis sets.