Snehshis Bhunia

5 Questions 21 Answers 0 Followers

Questions related from Snehshis Bhunia

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...

04 March 2016 2,834 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?

05 October 2015 6,918 7 View

How do I calculate the coupling constant of diradical complexes using the spin flip broken symmetry approach?

What kind of keywords are need to be given for that type of calculation?

03 March 2015 7,092 4 View

How can we calculate partial density of state instead of TDOS in multiwfn from Gaussian output?

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,...

20 February 2015 4,445 9 View

How can I calculate distortion energy of the multistep reaction where more than one transition state is included?

For the hydrolysis di-peptide formation, there are two TS states. For the second TS where the water is eliminated from the peptide structure, the single point energy is calculated for which two...

02 January 2015 5,261 3 View