Fernando J Tun-Rosado

4 Questions 5 Answers 0 Followers

Questions related from Fernando J Tun-Rosado

How I can install the program NCIplot in Linux?

I want to use this program to display the tip pi-pi interactions, but even if I follow the installation manual that brings the software does not run. If someone already installed and it worked,...

10 October 2014 3,918 3 View

What should I do if the convergence criteria of the frequencies were not fulfilled properly but if the minimum was obtained?

When I performed the optimization of the minimum four convergence criteria are met and then I carried out a calculation of frequencies which were all real, but to review the criteria for...

09 September 2014 5,817 3 View

Is it okay if my calculation frequency criteria it has not fulfilled in transition state optimization?

I made a transition state optimization and the four convergence criteria are met, opt = (TS, CalcFC, Noeigentest), but calculating frequencies separately only three criteria for the convergence of...

07 July 2014 8,998 5 View

What is the best method of calculation to find transition state?

I am calculating the transition state for tautomerization processes with opt = (TS,CalcAll,Noeigentest) with the method of calculation M062X/6-31 + g (d, p), but I cannot find it and QST2 does not...

06 June 2014 1,084 7 View