5 Questions 12 Answers 0 Followers
Questions related from Haamid Rasool Bhat
We want to quantitatively calculate effective exchange integral (Jab) values between two metal centres within a dimer structure having different configurations. The aim is to check ferromagnetism,...
10 December 2018 2,205 2 View
I want to perform the absorption and emission of a molecule to get the corresponding energies but i am facing a problem in making the PCM corrections. I followed the example, two of its step are...
20 January 2016 5,237 3 View
I am trying to optimize an excited state of a molecule as i have to calculate the emission energy ........ The job is running from last six days. My running output is as: Entering Gaussian...
14 January 2016 5,734 6 View
I want to model a reaction which involves a binary solvent mixture, acetonitrile/Water. To locate its transition state(s) what is the way of putting the solvent mixture to see the solvent effect.
07 September 2015 2,709 1 View
I am doing the Optimization and frequency calculations of some porphyrin metal( zinc and palladium) complexes in Gaussian at B3LYP and GENECP level. I got some imaginary frequencies in most of the...
04 June 2015 4,849 5 View