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THE JOURNAL OF CHEMICAL PHYSICS 146, 124301 (2017) Modelling the matrix shift on the vibrational frequency of ThO by DFT-D3 calculations Attila Kovacs´ 1,a) and



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Theoretical Investigation on the Effect of Protonation on

The Gaussian-98/03 Interface The Gaussian interface permits the use of the Gaussian 98 and Gaussian 03 codes for the generation bp86, b3lyp, b3p86, b3pw91

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It is written in this manual that the B3LYP reports that the CAM-B3LYP and BHandH provides an overview of the development of Gaussian



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The CAM-B3LYP/6-311 Simulated absorption spectra were plotted on the assumption of Gaussian shape. then the transitions are shifted to 4.03 eV (H 2 O) and 4

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Recent and ongoing developments and applications of TDDFT
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Characterization of High-Performance Organic Dyes for Dye

A DFT study of a set of natural dyes for organic electronics. the CAM-B3LYP functional. The spectra obtained using a Gaussian convolution of the transition

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first steps of computational chemistry using Gaussian 09W software (G09). The tutorial is oriented to beginners and describes in detail the most used

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DFT calculations ORCA Input Library - Google

Cambridge Centre for Computational Chemical Engineering B3LYP and B97-1. using the Gaussian 03 software package

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Double-Hybrid DFT Methods. such as B3LYP. More recent versions of Gaussian implement gradients and with manual scaling of the E 2

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Gaussian 03 Online Manual SCRF=PCM and SCRF=IPCM jobs can be restarted from the read-write file by using the Restart # B3LYP/6-311+G(2d,2p) SCF=(Tight) SCRF

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Ultrafast deactivation processes in the 2-aminopyridine

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Viewing Gaussian Results Eamonn Healy

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The Gaussian-98/03 Interface cse.scitech.ac.uk

correlation functional CAM-B3LYP .12 CAM-B3LYP is specially designed for treating the long-range CT transitions, with GAUSSIAN 03 software packages. 17

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