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I like to know, in the case of cation-Pi interaction of the metal with the ligands/peptide formed by the contribution of charge transfer or not? Actually, in more details, in NBO calculation, the...
04 March 2016 2,791 2 View
Can you anybody tell me, what will be the value of charge and multiplicity of radical cation and dehydrogenated radical cation for the calculation in Gaussian?
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What kind of keywords are need to be given for that type of calculation?
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I am not able to calculate the partial density of state in multiwfn from Gaussian output. I am already calculate the TDOS in multiwfn from Gaussian output. But, for calculating the PDOS and OPDOS,...
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