I am trying to do a single-point polarizability calculation with TDDFT with input :
#p polar td=(nstates=8) M062X/6-31+g(d,p) geom=connectivity
I am getting an error like:
The selected state is a singlet.
CISGrX: IGrad=3 NXY=2 DFT=T
CISAX will form 3 AO SS matrices at one time.
Can anyone suggest any solution?
I have attached the output below.
Dear Aparajita.
I don't see any error message in your log file. The last lines you see are not errors, these are part of normal running.
In my experience, when a job ended like this it may be due to computational resources or restricted running time. For example, if you do not specify enough %NProcShared and %mem, the job may end with or without error message related to the availabe resources. Moreover, I don't know how you call G16 (I use slurm commands), but you should find the way to extend the running time of your job, or make sure that it has no time limit. Otherwise the job will be killed after reaching certain amount of time.
Hope it serves.
Best, Pablo
Pablo Mtz
thank you for your answer. I tried increasing the run time and the Nprocshared but it doesn't help. It is strange because I tried with different functionals, and I see this sudden halt only for M062X. Do you think it has to do anything with the functional?
OK, yes it may be the functional. In the availability tab of Gaussian website,
https://gaussian.com/polar/
It says "most DFT", implying not all methods can do it.
Also, I found this blog:
https://wongzit.github.io/gaussian-common-errors-and-solutions/
search for "polar", it is suggested numerical option:
# polar=Numerical
Best, Pablo
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