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

By Igor Ying Zhang, Xin Xu (auth.)

ISBN-10: 3642404200

ISBN-13: 9783642404207

ISBN-10: 3642404219

ISBN-13: 9783642404214

A New-Generation Density useful: in the direction of Chemical Accuracy for Chemistry of major workforce Elements covers the latest growth within the improvement of a brand new iteration of density practical thought (DFT) for actual descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of major crew molecules. during this booklet, the authors current the doubly hybrid density functionals (DHDFs), which dramatically enhance the accuracy for predictions of severe houses by way of together with the position of the digital (unoccupied) orbitals. The authors not just speak about the theoretical bases of 3 periods of DHDFs but in addition reveal their functionality utilizing a few well-established benchmarking facts 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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Johnson BG, Gonzales CA, Gill PMW, Pople JA (1994) A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction. Chem Phys Lett 221:100–108. 1016/0009-2614(94)87024-1 95. 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 Phys Chem A 109:5656–5667. 1021/jp050536c 48. Zhao Y, Truhlar DG (2008) The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor Chem Acc 120:215–241. 1007/s00214007-0310-x 49. Zhang Y, Wu AA, Xu X, Yan YJ (2006) OPBE: A promising density functional for the calculation of nuclear shielding constants.

J Chem Phys 123:062204. 1904584 Chapter 3 Benchmarking the Performance of DHDFs for the Main Group Chemistry Abstract On one hand, chemistry is very rich. On the other hand, density functionals are all approximate and mostly contain empirical parameters, such that not every functional is equally applicable to every chemical problem. This has made benchmarking of the functional performance inevitable. Our focus here is to examine the performance of some fifth rung functionals, while selected results of the lower rung functionals are presented for comparison.

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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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