Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 41, Issue 8, Pages -Publisher
WILEY
DOI: 10.1002/jcc.26129
Keywords
DLPNO; ccCA; ab initio composite approach; enthalpies of formation; noncovalent interactions
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Funding
- National Science Foundation [CHE-1362479/DMR-1636557, CHE-1531468]
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Ab initio composite approaches have been utilized to model and predict main group thermochemistry within 1kcal 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 1kcal mol(-1), after calibration with 119 molecules and a set of linear alkanes. (c) 2019 Wiley Periodicals, Inc.
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