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

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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 XYGJ-OS 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.
Publisher
AMER CHEMICAL SOC
Issue Date
2013-04
Language
English
Article Type
Article
Keywords

CHEMISTRY PROGRAM PACKAGE; THERMOCHEMICAL KINETICS; NONCOVALENT INTERACTIONS; BIOMOLECULAR STRUCTURES; INTERACTION ENERGIES; PERTURBATION-THEORY; BASIS-SET; DENSITY; RELEVANT; EXCHANGE

Citation

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.9, no.4, pp.1971 - 1976

ISSN
1549-9618
DOI
10.1021/ct400050d
URI
http://hdl.handle.net/10203/174800
Appears in Collection
EEW-Journal Papers(저널논문)
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