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Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Complexes

Ji, Hyunjun and Shao, Yihan and Goddard, William A. and Jung, Yousung (2013) Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Complexes. Journal of Chemical Theory and Computation, 9 (4). pp. 1971-1976. ISSN 1549-9618. PMCID PMC3650862. doi:10.1021/ct400050d. https://resolver.caltech.edu/CaltechAUTHORS:20130610-114028985

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Abstract

Analytic first derivative expression of opposite-spin (OS) ansatz-adapted quartic scaling doubly hybrid XYGJ-OS functional is derived and implemented into Q-Chem. The resulting algorithm scales quartically with system size as in OS-MP2 gradient, by utilizing the combination of Laplace transformation and density fitting technique. The performance of XYGJ-OS geometry optimization is assessed by comparing the bond lengths and the intermolecular properties in reference coupled cluster methods. For the selected nonbonded complexes in the S22 and S66 data sets used in the present benchmark test, it is shown that XYGJOS geometries are more accurate than M06-2X and RI-MP2, the two quantum chemical methods widely used to obtain accurate geometries for practical systems, and comparable to CCSD(T) geometries.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/ct400050d DOIArticle
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3650862PubMed CentralArticle
ORCID:
AuthorORCID
Goddard, William A.0000-0003-0097-5716
Jung, Yousung0000-0003-2615-8394
Additional Information:© 2013 American Chemical Society. Received: January 21, 2013; Published: March 4, 2013. We are pleased to acknowledge the support of Basic Science Research (2010-0023018) and WCU (R-31-2008-000-10055-0) programs funded by the Ministry of Education, Science, and Technology of Korea. Y.S. acknowledges financial support from NIH through SBIR grant no. GM096678 and Prof. Martin Head-Gordon for helpful discussions. We also thank Dr. Igor Ying Zhang and Prof. Xin Xu for helpful discussions. We acknowledge the generous supercomputing time from KISTI.
Funders:
Funding AgencyGrant Number
National Research Foundation of Korea2010-0023018
Ministry of Education, Science and Technology (Korea)R-31-2008-000-10055-0
NIHGM096678
Issue or Number:4
PubMed Central ID:PMC3650862
DOI:10.1021/ct400050d
Record Number:CaltechAUTHORS:20130610-114028985
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20130610-114028985
Official Citation:Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Complexes Hyunjun Ji, Yihan Shao, William A. Goddard, and Yousung Jung Journal of Chemical Theory and Computation 2013 9 (4), 1971-1976
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:38879
Collection:CaltechAUTHORS
Deposited By: John Wade
Deposited On:10 Jun 2013 20:15
Last Modified:09 Nov 2021 23:40

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