I calculate relatively large systems of anions in gaussian with DFT. The optimization converges, but frequency calculations seem to hang in a loop with the following repeated output
"FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
83 vectors produced by pass122 Test12= 3.63D-13 1.00D-09 XBig12= 4.08D-13 1.77D-08." with values changing slightly from iteration to iteration. This problem only arises when including diffuse functions in the basis set 6-31+g(d). The rwf file slowly increases until it fills the whole scratch space (400GB) and the calculation fails. "freqmem" predicts much less memory usage.
Check this link you migh find it relevant: http://ccl.net/chemistry/resources/messages/2013/09/30.002-dir/index.html
This problem arises when the memory space is inadequate in the location specified. after creating your molecular group or input file, save the input file in my computer (make sure that you don't specified the file in D: E: F:). I also met the same problem in the past. I think diffuse function doesn't play a role here.
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