Anand M. Verma

4 Questions 14 Answers 0 Followers

Questions related from Anand M. Verma

How can I run a frequency calculation in which I can incorporate different-2 temperature calculation for the same structure?

Dear All, I work in chemical reaction area and I very often need to do temperature-pressure analysis. Everytime I do that, I run separate freq calculation for different temperatures. How can I run...

06 May 2016 5,055 3 View

Is spin also necessary for metal catalyst optimization?

Dear all I have 2 molecules and want to adsorb them one by one on Fe2O3 catalyst and then make products one by one in Gaussian 09. 1) I want to ask that during minimum optimization of Fe2O3 only,...

06 November 2015 9,173 4 View

Why am I getting only 1 transition state despite the fact that I'm incorporating QST2 in Gaussian 09?

whenever I have incorporated the QST2 or QST3 I got only one TS but I should have gotten 2-3 TSs in Gaussian 09. And how can I be assure that my result is in good agreement? I've seen that force...

06 April 2015 7,889 5 View

Is there any software which can help to find the reaction mechanism?

I use Gaussian 09 but I need to know about the other softwares too.

31 March 2015 6,993 5 View