Anand M. Verma

10 Questions 26 Answers 0 Followers

Questions related from Anand M. Verma

Does anyone know the correct installation procedure of Quantum Espresso with Environ module?

I have tried several times but no luck. Only QE can be installed but as soon as I plug Environ in it, gives errors. I resolve one > leads to second error > resolve second > leads to third...

14 June 2025 3,795 4 View

Why is freezing the catalyst atoms necessary?

Dear All, I have seen many computational papers inwhich people have done adsorption calculations with freezing the catalyst atoms and I also have seen many papers where they haven't. Correct me if...

03 August 2016 3,173 3 View

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 5,099 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 9,210 4 View

Could someone please tell me that why MgO is getting too many bonding?

Hi I performed one opt calculation of (MgO)18 and when I look at the output I think it is not coming in good agreement. Anyway energy is more or less same. I did for C2h symmetry. Could anyone of...

30 July 2015 3,755 6 View

What is the correct procedure for solvation model calculation in Gaussian?

What is the correct procedure to calculate solvation model? 1) first optimize the structure in gas phase then again optimize the optimized structure for solvation model? or 2) Directly optimize...

18 July 2015 1,588 9 View

On which software do we plot the PES for reaction from Gaussian results?

On which software do we plot the PES (energy vs reaction process) results as keeping the reactant energy as zero.

26 June 2015 4,559 7 View

Can anyone provide me the link of IRC calcn dealing with catalytic reaction in Gaussian 09?

Can anyone provide me the link of IRC calculation dealing with catalytic reaction in Gaussian 09? I'm a newbie in this field and I've done some IRC without catalyst but with catalyst I find...

23 June 2015 696 8 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 7,944 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 7,035 5 View