Hey all,
I am working with Gaussian 16 program package. For one of my geometry optimization calculations more than 100 geometry cycles runs are required. But even when I am including the tag "opt=(maxcycles=150)" in the input, it runs only up to 100 geometry cycles. So, please suggest the ways to increase the number of geometry cycle runs.
Your suggestions would be appreciated.
Thank You!
Hey Megha,
Try using below keyword for increasing number of SCF cycles.
"SCF=(MaxCycle=N)"
define N as number of required cycles.
Thank you Yeswanth!
But "SCF=(MaxCycle=N)" tag defines the number of SCF cycles per geometry cycle and not the number of geometric runs.
Thank you Sir for the suggestions!
The geometry is not oscillating and when I resubmitted the geometry of the 100th run, it got converged after 5 geometric cycles. Also, I tried with both opt=calcFC and opt=calcALL and got the optimized geometry. But I am curious why "opt=(maxcycles=150) " is not working?
- Badges
- Science topic
- Similar topics
- Biological Science
- Kinesiology
- Running