How can I find NBO analysis of metal complexes and their interpretation ?

More Rakesh Kumar's questions See All

I have done the NMR study of 4 organic molecules but not getting how to interpret the spectra and NMR values ?

I have done the NMR study of 4 organic molecules with Gaussian 09 but not getting how to interpret the spectra and NMR values?

04 May 2016 3,145 3 View

How to do NMR interpretation from Gaussian log ( result files)?

How to do NMR interpretation from Gaussian log ( result files) ?

03 April 2016 5,044 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 View

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View

Bojidarka B. Ivanova

Mr Kumar,

There is available a relative good explanation here:

https://www.chem.wisc.edu/~nbo5/ch3nh2.html

Rakesh Kumar

Thank you very much Bojidarka B. Ivanova.., i will check and respond to you very soon

Aleksey E. Kuznetsov

Also, you can find some useful information here:

http://www.cup.uni-muenchen.de/ch/compchem/pop/nbo2.html

http://nbo6.chem.wisc.edu/tutorial.html