Density functional computer calculation

Figure 7.20. Top ORTEP representation from the X-ray structure of the localized radical 45, and selected bond parameters (the parenthesis show the values determined computationally at the UB3LYP/6-31G level of theory). Bottom Density functional theory calculations for the rotation of the tert-butyl group. (Taken from ref. 113.)...

Density functional theory calculations have provided a means to predict equilibrium isotope effects on the basis of vibrational frequencies. Excellent agreement with experimental results has been demonstrated. Computational methods are now... 

Bockstedte M, Kley A, Neugebaur J, Scheffler M (1997) Density-functional theory calculations for poly-atomic systems electronic structure, static and elastic properties and ab initio molecular dynamics, Comput Phys. Commun. 107 187-222... 

Pitonik, M. NeogrMy, P. ezac, J. Jurecka, P Urban, M. Hobza, P. Benzene dimer high-level wave function and density functional theory calculations, / Chem. Theor. Comput. 2008,4. 1829-1834. 

Tel. 412-279-6700, fax 412-279-2118, e-mail info gaussian.com Gaussian 92 for ab initio molecular orbital calculations (Hartree-Fock, direct HF, Moller-Plesset, Cl, reaction field theory, electrostatic-potential-derived charges, vibrational frequencies, etc.). Gaussian 92/DFT for density functional theory calculations. Browse for archival storage of computed results. Processing on parallel machines. NEWZMAT to interconvert molfile formats. Inter-... 

The current state of theory is quite crude state-of-the-art density functional theory calculations (e.g. PRISM ) have yielded scant clues about the renormalisation of isomeric state potentials due to density, and phenomenological theories have introduced an admittedly ad hoc coupling. Hence there is a clear need for theory which captures the minimal necessary molecular detail of orientation, conformation and packing. A possible route is simulation computational speed can almost handle the necessary melt simulations, while simulations of solution crystallisation have demonstrated how orientational correlations grow as crystallisation in theta solvent conditions. ... 

Sponer J, Leszczynski J, Hobza P (1996) Base stacking in cytosine dimer a comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations. J Comput Chem 17 841-850... 

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