Mridusmita Buragohain

3 Questions 7 Answers 0 Followers

Questions related from Mridusmita Buragohain

Accidentally, I closed the gaussian window which was running a calculation. Is there a way to know if gaussian is still running in the background?

For linux, we can check what are the programmes or apps running in the background by using 'top' command. Unfortunately, I don't know any such thing in windows and since the gaussian calculation...

05 May 2019 6,216 2 View

What are the major drawbacks of using Density Functional Theory?

What are the other methods that are more efficient in terms of both accuracy and computing time?

06 June 2018 6,000 6 View

How do we use two different basis sets for two different type of atoms in geomtry optimization calculation in gamess?

Dear all, I have been trying to optimize a molecule that contains Fe and H atoms using B3LYP hybrid functional. For Fe, I am considering 6-311G basis set, while for H atoms, 4-31G basis set is...

04 April 2018 6,583 7 View