Atazaz Ahsin

5 Questions 2 Answers 0 Followers

Questions related from Atazaz Ahsin

Why IRC calculations shows error?

I run simulations for IRC after picking a TS-geometry. In my input file Iam using the following keywords (irc=(calcfc,maxpoints=150,stepsize=10,maxcyc=1000) b3lyp nosymm def2qzvp). But after 50...

09 August 2023 9,360 0 View

How to perform QST2 and QST3 in gaussian?

HII I want to perform QST2 or QST3 using gaussian 16 to determine the transition state. I have got several saddle points for reaction with single imaginary frequency. I am trying to get IRC...

05 August 2023 9,770 1 View

I want to add implicit model into in DFT simulation of a organic complex, how to select keyword for this?

Also, is the implicit is same model as PCM, SDM which we can select from gauss view during job submission for gaussian?

03 July 2023 7,749 0 View

Hii everyone, how to get optimized geometry same on ORCA and Gaussain?

I need optimization on Gaussian 16 using same xyz coordinates form ORCA output. But in Gaussian i am not getting the same optimized geometry as in ORCA (structure changed). Which is reliable...

22 May 2023 5,389 4 View

ADMP and rovibrational at different temperatures in gaussian 16

I want to calculate the molecular trajectories using ADMP at ambient temprature using g16 but i am facing error in giving desire temperature in reoutline. How to mention it for Molecular dynamic...

01 January 1970 3,222 0 View