Sarah Padam

5 Questions 7 Answers 0 Followers

Questions related from Sarah Padam

I need the PDB file of N36B36 (hetero fullerene), could anyone send me this file?

How can I create this file (if nobody can send it?)

25 June 2014 1,058 5 View

I need to calculate pKa for an acid and I don't know which output of freq gave me gibbs free energy?

I found in gaussian that gibbs free energy is sum of the total electronic energy and correction to the gibbs free energy but in some articles its sum of just gibbs free energy in the output of freq.

06 May 2014 5,748 8 View

I want to calculate proton affinity for an acid, how can I add hydrogen?

After adding hydrogen,the acid separated.

05 May 2014 9,343 4 View

I have negative frequency for my optimization structures. What should I do?

I reoptimized after moving atoms but don't use opt=tight because of cpu time

28 April 2014 7,553 6 View

In the unrestricted B3LYP optimization, which MO is better to use? Alpha or beta?

Someone said that change the unrestricted keyword to restricted in the output of MOs,but when i do that it select just alpha MOs, I don't know if it is the correct way and when compared with beta...

28 April 2014 10,029 10 View