Domain‐based local pair natural orbital methods within the correlation consistent composite approach,Journal of Computational Chemistry

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Domain‐based local pair natural orbital methods within the correlation consistent composite approach
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2019-12-31 , DOI: 10.1002/jcc.26129
Prajay Patel ₁ , Angela K Wilson ₁

Affiliation

Ab initio composite approaches have been utilized to model and predict main group thermochemistry within 1 kcal mol−1, on average, from well‐established reliable experiments, primarily for molecules with less than 30 atoms. For molecules of increasing size and complexity, such as biomolecular complexes, composite methodologies have been limited in their application. Therefore, the domain‐based local pair natural orbital (DLPNO) methods have been implemented within the correlation consistent composite approach (ccCA) framework, namely DLPNO‐ccCA, to reduce the computational cost (disk space, CPU (central processing unit) time, memory) and predict energetic properties such as enthalpies of formation, noncovalent interactions, and conformation energies for organic biomolecular complexes including one of the largest molecules examined via composite strategies, within 1 kcal mol−1, after calibration with 119 molecules and a set of linear alkanes. © 2019 Wiley Periodicals, Inc.

中文翻译：

相关一致复合方法中基于域的局部对自然轨道方法

Ab initio 复合方法已被用于建模和预测平均 1 kcal mol−1 以内的主要基团热化学，这些实验主要针对少于 30 个原子的分子。对于越来越大和越来越复杂的分子，例如生物分子复合物，复合方法在其应用中受到限制。因此，基于域的局部对自然轨道 (DLPNO) 方法已在相关一致复合方法 (ccCA) 框架内实现，即 DLPNO-ccCA，以降低计算成本（磁盘空间、CPU（中央处理单元）时间、记忆）并预测能量特性，例如形成焓、非共价相互作用、在用 119 个分子和一组线性烷烃校准后，有机生物分子复合物的构象能和构象能，包括通过复合策略检查的最大分子之一，在 1 kcal mol-1 以内。© 2019 威利期刊公司。

更新日期：2019-12-31

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