Hello,
Recently I start running ccsd(t) calculations in g09 but the output tells that a variables are required for run the job. I am gamess user it don't give this problem.
I try searching the problem, but I didn't find any useful.
Anyone can help me with this problem? What is supposed to do? How can I enter the variables?
Thank you for your time,
Joaquim Mª Rius Bartra
Hello,
Thank you for your answer. For the moment I could see that, if I opt with ccsd and after only do a freq job, all works good. In near future, I will start trying with variables how you put in example.
Thank you very much,
Joaquim
Hi
CCSD(T) calculations computational cost is very high. It is better to use Gaussian 03/09. You can use either Z-matrix or Cartesian coordinates of the corresponding structure.
Regards
Manas
There are some software that are much more efficient to do coupled cluster calculations. A standard is MOLPRO, but I use Turbomole, and Orca is also very good.
Best regards,
Sergio
- Badges
- Science topic
- Similar topics
- Biological Science
- Kinesiology
- Running