Improvements in DFT Calculations of Spin–Spin Coupling Constants
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Title: | Improvements in DFT Calculations of Spin–Spin Coupling Constants |
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Authors: | San Fabián Maroto, Jesús | García de la Vega, José Manuel | San-Fabián, Emilio |
Research Group/s: | Química Cuántica |
Center, Department or Service: | Universidad de Alicante. Departamento de Química Física | Universidad de Alicante. Instituto Universitario de Materiales |
Keywords: | Spin–spin coupling constants | DFT calculations |
Knowledge Area: | Química Física |
Issue Date: | 17-Oct-2014 |
Publisher: | American Chemical Society |
Citation: | Journal of Chemical Theory and Computation. 2014, 10(11): 4938-4949. doi:10.1021/ct500676m |
Abstract: | Different types of spin–spin coupling constants (SSCCs) for several representative small molecules are evaluated and analyzed using a combination of 10 exchange functionals with 12 correlation functionals. For comparison, calculations performed using MCSCF, SOPPA, other common DFT methods, and also experimental data are considered. A detailed study of the percentage of Hartree–Fock exchange energy in SSCCs and in its four contributions is carried out. From the above analysis, a combined functional formed with local Slater (34%), Hartree–Fock exchange (66%), and P86 correlation functional (S66P86) is proposed in this paper. The accuracy of the values obtained with this hybrid functional (mean absolute deviation of 4.5 Hz) is similar to that of the SOPPA method (mean absolute deviation of 4.6 Hz). |
Sponsor: | The following financial support is gratefully acknowledged: Ministerio de Ciencia e Innovación (MICINN) project no. FIS2012-35880, the Universidad de Alicante and Spanish Agency of International Co-operation, project no. A1/035856/11. |
URI: | http://hdl.handle.net/10045/46344 |
ISSN: | 1549-9618 (Print) | 1549-9626 (Online) |
DOI: | 10.1021/ct500676m |
Language: | eng |
Type: | info:eu-repo/semantics/article |
Rights: | © 2014 American Chemical Society |
Peer Review: | si |
Publisher version: | http://dx.doi.org/10.1021/ct500676m |
Appears in Collections: | INV - QC - Artículos de Revistas |
Files in This Item:
File | Description | Size | Format | |
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2014_San-Fabian_etal_JCTC_final.pdf | Versión final (acceso restringido) | 2,77 MB | Adobe PDF | Open Request a copy |
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