{"title":"Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy","authors":"Marco Mendolicchio","doi":"10.1007/s00214-023-03069-7","DOIUrl":null,"url":null,"abstract":"<p>Different standard VPT2 codes employ Cartesian coordinates for the computation of rotational and vibrational spectroscopic parameters. However, curvilinear internal coordinates offer a number of advantages provided that a general non-redundant set of coordinates can be built and employed in an unsupervised workflow. In the present paper I summarize the main results and perspectives of a general engine employing curvilinear internal coordinates and perturbation theory for the computation of rotational and vibrational spectroscopic parameters of large molecules beyond the conventional rigid rotor/harmonic oscillator model. Some examples concerning biomolecule building blocks are discussed in some detail in order to better analyze the performance of the proposed strategy.</p>","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":1.6000,"publicationDate":"2023-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Theoretical Chemistry Accounts","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1007/s00214-023-03069-7","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Different standard VPT2 codes employ Cartesian coordinates for the computation of rotational and vibrational spectroscopic parameters. However, curvilinear internal coordinates offer a number of advantages provided that a general non-redundant set of coordinates can be built and employed in an unsupervised workflow. In the present paper I summarize the main results and perspectives of a general engine employing curvilinear internal coordinates and perturbation theory for the computation of rotational and vibrational spectroscopic parameters of large molecules beyond the conventional rigid rotor/harmonic oscillator model. Some examples concerning biomolecule building blocks are discussed in some detail in order to better analyze the performance of the proposed strategy.
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