Madhusha Manna Peruma

2 Questions 2 Answers 0 Followers

Questions related from Madhusha Manna Peruma

How to use stable=opt?

I was using the following input lines: %nprocshared=16 %mem=47GB %oldchk=Restarting_with_1TS2.chk %chk=gv5_Restarting_with_1TS2.chk #p stable=opt lanl2dz guess=read geom=check m06 But I get an...

16 June 2023 1,253 1 View

In Gaussian calculations, If IRC calculations doesn't work are there any alternative methods to track if the transition state is correct?

I have been trying to get an optimized structure of transition state confirmed with IRC but if says exceeding maximum corrector steps so is there any other way that I can rtack the starting...

05 June 2023 3,288 3 View