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Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple

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

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Pavošević, F., Neese, F., & Valeev, E. F. (2014). Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple. The Journal of Chemical Physics, 141(5): 054106. doi:10.1063/1.4890002.


Cite as: http://hdl.handle.net/21.11116/0000-0007-A2B6-4
Abstract
We present a production implementation of reduced-scaling explicitly correlated (F12) coupled-cluster singles and doubles (CCSD) method based on pair-natural orbitals (PNOs). A key feature is the reformulation of the explicitly correlated terms using geminal-spanning orbitals that greatly reduce the truncation errors of the F12 contribution. For the standard S66 benchmark of weak intermolecular interactions, the cc-pVDZ-F12 PNO CCSD F12 interaction energies reproduce the complete basis set CCSD limit with mean absolute error <0.1 kcal/mol, and at a greatly reduced cost compared to the conventional CCSD F12.