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Domain‐based local pair natural orbital methods within the correlation consistent composite approach
Author(s) -
Patel Prajay,
Wilson Angela K.
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26129
Subject(s) - thermochemistry , natural bond orbital , composite number , molecule , ab initio , domain (mathematical analysis) , computational chemistry , chemistry , physics , chemical physics , materials science , computer science , mathematics , algorithm , organic chemistry , mathematical analysis
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.