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A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method

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Neese,  Frank
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Citation

Demel, O., Pittner, J., & Neese, F. (2015). A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method. Journal of Chemical Theory and Computation, 11(7), 3104-3114. doi:10.1021/acs.jctc.5b00334.


Cite as: http://hdl.handle.net/21.11116/0000-0007-8964-E
Abstract
This paper reports the development of a local variant of Mukherjee’s state-specific multireference coupled cluster method based on the pair natural orbital approach (LPNO-MkCC). The current implementation is restricted to single and double excitations. The performance of the LPNO-MkCCSD method was tested on calculations of naphthyne isomers, tetramethyleneethane, and β-carotene molecules. The results show that 99.7–99.8% of correlation energy was recovered with respect to the MkCC method based on canonical orbitals. Moreover, the errors of relative energies between different isomers or along a potential energy curve (with respect to the canonical method) are below 0.4 kcal/mol, safely within the chemical accuracy. The computational efficiency of our implementation of LPNO-MkCCSD in the ORCA program allows calculation of the β-carotene molecule (96 atoms and 1984 basis functions) on a single CPU core.