Maitrayee Ghosh

2 Questions 6 Answers 0 Followers

Questions related from Maitrayee Ghosh

How can I reduce the point group of a molecule and then do the optimisation on Gaussian 09?

I have a molecule whose current as well as highest point group symmetry is D4h. Now I want to constrain it to subgroup D2d and then do the optimisation. Even after repeated trials, the log file...

28 December 2016 718 6 View

How can I calculate the transition states and energy barrier of any reaction using Gaussian 09 ?

I have some systems and I want to study whether any reaction is feasible among them. In order to do that I want to study the possible transition states and activation energy barrier using...

04 August 2016 4,286 3 View