Download e-book for iPad: A New-Generation Density Functional: Towards Chemical by Igor Ying Zhang, Xin Xu (auth.)

By Igor Ying Zhang, Xin Xu (auth.)

ISBN-10: 3642404200

ISBN-13: 9783642404207

ISBN-10: 3642404219

ISBN-13: 9783642404214

A New-Generation Density sensible: in the direction of Chemical Accuracy for Chemistry of major team Elements covers the newest growth within the improvement of a brand new new release of density useful thought (DFT) for actual descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of major staff molecules. during this booklet, the authors current the doubly hybrid density functionals (DHDFs), which dramatically increase the accuracy for predictions of serious homes by way of together with the function of the digital (unoccupied) orbitals. The authors not just talk about the theoretical bases of 3 sessions of DHDFs but additionally reveal their functionality utilizing a few well-established benchmarking information sets.

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Extra resources for A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements

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Zhang IY, Xu X, Jung Y, Goddard WA (2011) A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz. Proc Natl Acad Sci USA 108:19896–19900. 1115123108 56. Goerigk L, Grimme S (2011) Efficient and accurate double-hybrid-meta-GGA density functionals—Evaluation with the extended GMTKN30 database for general main group thermochemistry, kinetics, and noncovalent interactions. J Chem Theory Comput 7:291–309. 1021/ct100466k 57. Perdew JP, Ruzsinszky A, Tao JM et al (2005) Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits.

Curtiss LA, Raghavachari K, Trucks GW, Pople JA (1991) Gaussian-2 theory for molecular-energies of 1st-row and 2nd-row compounds. J Chem Phys 94:7221–7230. 460205 96. Roy D, Marianski M, Maitra NT, Dannenberg JJ (2012) Comparison of some dispersioncorrected and traditional functionals with CCSD(T) and MP2 ab initio methods: Dispersion, induction, and basis set superposition error. J Chem Phys 137:134109. 4755990 97. Ogilvie JF, Wang FYH (1992) Potential-energy functions of diatomic molecules of the noble gases I.

J Phys Chem A 112:2702–2712. 1021/jp710439w 66. Kozuch S, Gruzman D, Martin JML (2010) DSD-BLYP: A general purpose double hybrid density functional including spin component scaling and dispersion correction. J Phys Chem C 114:20801–20808. 1021/jp1070852 67. Riley KE, Pitonˇák M, Jurecˇka P, Hobza P (2010) Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories. Chem Rev 110:5023–5063. 1021/cr1000173 68.

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A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements by Igor Ying Zhang, Xin Xu (auth.)


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