Run by nutt at black.localdomain on Wed Jul 5 18:49:35 +07 2017 - File Name. and kcal/mol.Įxample of an analyzed BSSE calculation using my home-made script to extract computed energy. The data below is the calculated total energies and different energies as well as comparison of counterpoise BSSE in A.U. The interaction between those is hydrogen bond. The selected structural parameter of interest are the bond distance between oxygen atom and hydrogen on an adjacent molecule which is of about 0.9 angstroms. This dimer water molecule was carried out using DFT calculation at level of B3LYP/aug-cc-PVTZ.
3D Optimized structure of dimer water system calculated at B3LYP/aug-cc-pvtz Water structure for before (left) and after (right) optimization using Density Functional Theory (DFT) calculation for single water molecule.Įx. Comparison water molecule for before and after optimization. 000000,1 ! fragment, 1 and fragment 2, respectively.
chk %mem=800MW %nproc=2 #p Opt Freq SCF(tight) B3LYP/aug-cc-PVTz gfinput counterpoise=2 ! Input calculation setting deckīSSE Correction: water dimer 0 1 0 1 0 1 ! Charge and Multiplicity for whole system, O -0.
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