Snehasis Bhunia

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Questions related from Snehasis Bhunia

How can I calculate alpha singly occupied molecular orbital and beta singly occupied molecular orbital from Gaussian?

How can I calculate alpha singly occupied molecular orbital and beta singly occupied molecular orbital from Gaussian? Kindly provide me the input and output details to interpret the matter suitably...

08 August 2016 6,545 2 View

Cation-Pi interaction of metal with ligands/peptide could be responsible by charge transfer or not?

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...

03 March 2016 315 2 View

Can anybody tell me, what will be the value of charge and multiplicity of radical cation and dehydrogenated radical cation?

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?

10 October 2015 1,660 7 View

Can anyone tell me how the energy of any solution is depending on pH regulation?

More clearly, I would like to understand that, with change of pH of the solution, how energy (may be thermo dynamical constraint) will be modified and what is the logic behind of it? Please help...

09 September 2014 4,843 0 View

Can you tell me how I can create the Group.txt file from the Gausssum directory?

For the COOP function I get a message that indicates the program cannot find my Group.txt file even though I have systematically placed a copy in every folder within the Gaussum directory. Can you...

09 September 2014 388 5 View