7 Questions 31 Answers 0 Followers
Questions related from Ranga Santosh
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 5,161 0 View
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 2,690 2 View
Hi everyone, I am trying to understand the correlation between normal absorption spectra, excited state esp charges with the two photon cross-section for a few highly conjugated molecules. So can...
30 March 2016 2,897 2 View
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 7,456 5 View
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 2,071 19 View
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 2,728 8 View
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 5,731 1 View
