I was trying to optimize a compound with 165 atoms using the DFT method. The GEN basis set and B3LYP functional were used there. But I am getting the Error termination in NtrErr: NtrErr called from FIOCnC. I rebuilt the input structure and went through the same calculation, and I got the same error again.
Kindly help to solve it.
It's an error in the input file processing. Which usually occurs in large file calculations or while using a higher basis set due to RAM(memory) limit. Assuming that you are using a Gaussian Windows-based platform that only can use 4 cores with 1.7 GB of ram(not always, it also varies). If possible try to reduce the max cycle and use a high-valued ram otherwise use a Linux platform.
In your case, the problem is the lack of RAM. The optimization of the structure was completed successfully, but the calculation of the matrix of second derivatives (frequencies) requires much more resources, but you set a limit of only 1 GB of RAM, which is very small for such a large system. If this is a limitation of a particular computer, then you can carry out calculations on another computer using the chk-file and keywords Guess=Read Geom=Checkpoint
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