Binod Nepal

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Questions related from Binod Nepal

Can we Perform SAPT analysis for the triplet system?

I was trying to do SAPT analysis using MOLPRO program for the H-bonded complex with one monomer triplet and one monomer singlet. There was no error in the output. But I couldn't trust the result...

09 May 2016 6,048 4 View

How to get the topology file for the alkylated or modified DNA?

I am trying to run molecular dynamics simulation in Gromacs for the modified DNA, alkylated at the different nitrogen base positions. I have the PDB file. I know force field will nor recognize the...

10 February 2016 960 2 View

Do we need to specify solvation method for NBO analysis if the structure is optimized in a solvent?

I have optimized the geometry of the molecules in a solvent with scrf = cpcm method. Now I want to perform NBO calculation. Do I need to specify the solvent once again for NBO ? I did my NBO...

20 February 2015 5,137 3 View

Is there any visualization software for the VASP program?

Vasp

17 March 2014 4,786 18 View

How to calculate pre-resonance Raman with Gaussian 09?

For calculation Pre-resonance Raman, Gaussian 09 manual says as below: This calculation type is requested with one of the Raman options in combination with CPHF=RdFreq. The frequency specified...

05 December 2013 324 12 View

Calculating Raman Intensity from Raman Activity from Gaussain output file - can anyone help?

I need to calculate Raman Intensity from Gaussian output file. I am doing frequency independent calculation. I could find the equation for that in the literature which is in the attached file...

20 October 2013 8,364 8 View