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Issue 40, 2014
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Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems

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Abstract

We present our current progress on the combination of explicit electron correlation with the pair natural orbital (PNO) representation. In particular we show cubic scaling PNO-MP2-F12, Image ID:c4cp03502j-t1.gif and PNO-CCSD[F12] implementations. The PNOs are constructed using a hybrid scheme, where the PNOs are generated in a truncated doubles space, spanned by orbital specific virtuals obtained using an iterative eigenvector algorithm. We demonstrate the performance of our implementation through calculations on a series of glycine chains. The accuracy of the local approximations is assessed using the S66 benchmark set, and we report for the first time explicitly correlated CCSD results for the whole set and improved estimates for the CCSD/CBS limits. For several dimers the PNO-CCSD[F12] calculations are more accurate than the current reference values. Additionally, we present pilot applications of our PNO-CCSD[F12] code to host–guest interactions in a cluster model for zeolite H-ZSM-5 and in a calix[4]arene–water complex.

Graphical abstract: Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems

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Publication details

The article was received on 06 Aug 2014, accepted on 03 Sep 2014 and first published on 03 Sep 2014


Article type: Paper
DOI: 10.1039/C4CP03502J
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2014,16, 22167-22178
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    Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems

    G. Schmitz, C. Hättig and D. P. Tew, Phys. Chem. Chem. Phys., 2014, 16, 22167
    DOI: 10.1039/C4CP03502J

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