Ranga Santosh

6 Questions 30 Answers 0 Followers

Questions related from Ranga Santosh

Unresolved inconsistency in the orbital occupancy, how to get ride of this problem?

Unresolvabe inconsistency between charge and multiplicity and orbital occupancies. Orbital data will be ignored. This is an error getting while opening a molecule using gauss view after the...

18 February 2019 5,109 0 View

What is the dielectric constant of phosphoric acid?

I need to optimize few structures in a dielectric medium particularly in phosphoric acid. Can anyone help me with this ? I am unable to find the exact value of dielectric constant of phosphoric...

23 January 2017 2,627 2 View

Can any one help me to know about the significance of total electron density difference plots?

Hello everyone! A typical application of electron density difference plots is in the interpretation of electronic transitions. So I am trying to understand electron density difference between...

04 March 2016 7,382 5 View

How to calculate binding energy using Gaussian 09?

I have few systems and I would like to calculate binding energy for them using Gaussian 09 package. Could you please anyone suggest how to do it? Thank you so much in advance.

22 February 2016 2,015 19 View

How might one calculate Redox potentials using Gaussian09?

We were trying to calculate the redox potentials for few different systems in different solvents using PCM model in Gaussian 09 to understand the electron transfer process. Please anyone can...

27 August 2015 2,659 8 View

Any suggestions for finding out the rate constant from thermodynamic parameters using gaussian 09?

When we are doing transition state calculations and IRC , we will have the thermodynamic parameters like Gibbs free energy, Enthalpy ,activation energy etc...in a log file. Any suggested references?

13 November 2013 5,687 1 View