Kavitha Velappan

3 Questions 2 Answers 0 Followers

Questions related from Kavitha Velappan

Is it possible to do Intrinsic reaction coordinate Scan choosing more than one parameter say angle, dihedral angle?

I have optimized a structure which is slightly bend (bond angle ~168°). Another structure with a linear bond angle (180°) was also optimized (constrained optimization) which turned out to be first...

27 March 2019 355 0 View

AIM analysis - Error in CO-value. How to solve it?

I have optimized the structure of a metal complex. I have also done wavefunction calculation. When I try to open the .wfn file I am getting the following message "error in CO-value". There is an...

16 November 2018 7,702 2 View

Why TDDFT calculation does not match with the experimental UV-Vis spectrum?

I have calculated the structure of a metal(Ag) complex for which the crystal structure data is available with us. The UV-vis spectrum of the complex shows a very strong absorption at ~250 nm and a...

09 October 2018 389 3 View