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Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems

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Neese,  Frank
Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
FAccTs GmbH;

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Citation

Ni, Z., Guo, Y., Neese, F., Li, W., & Li, S. (2021). Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems. Journal of Chemical Theory and Computation, 17(2), 756-766. doi:10.1021/acs.jctc.0c00831.


Cite as: https://hdl.handle.net/21.11116/0000-0008-41EE-3
Abstract
The cluster-in-molecule (CIM) local correlation approach with an accurate distant pair correlation energy correction is presented. For large systems, the inclusion of distant pair correlation energies is essential for the accurate prediction of absolute correlation energies and relative energies. Here, we propose a simple and efficient scheme for evaluating the distant pair correlation energy correction for the CIM approaches. The corrections can be readily extracted from electron correlation calculations of clusters with almost no additional effort. Benchmark calculations show that the improved CIM approach can recover more than 99.94% of the correlation energy calculated by the parent method. By combining the CIM approach with the domain-based local pair natural orbital (DLPNO) local correlation approach, we have provided accurate binding energies at the CIM-DLPNO-CCSD(T) level for a test set consisting of eight weakly bound complexes ranging in size from 200 to 1027 atoms. With these results as the reference data, the accuracy and applicability of other electron correlation methods and a few density functional methods for large systems have been assessed.