Hi I had the same error with a op+freq calculation in a big molecular system "140 atoms" at B3LYP/6-31G(dp) levels
%mem=150MW
# opt freq b3lyp/6-31g(d,p) geom=connectivity
for optimization terminated normally but frequency terminated with error of "NtrErr called from FIOCnC".
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512
defal = T LstWrd = 67072 FType=2 FMxFil=10000
Number 0
Base 20480
End 67072
End1 67072
Wr Pntr 20480
Rd Pntr 20480
Length 46592
Error termination in NtrErr:
NtrErr called from FIOCnC.
DFT computes, but MP2 gives error. Available from: https://www.researchgate.net/post/DFT_computes_but_MP2_gives_error2#591c34a493553bca1939d312
please help me
thanks
Mr. Aroui,
Try computations without geom=connectivity. 140 atomic system is a small one.
Other than increasing your memory %mem=N , try increasing the SCF cycles with the keyword Opt=maxcycle=N , because Gaussian has a default number of cycles.
But, since you're doing a frequency calculation, it's easier to get the optimized system first. For that, try optimizing with less expensive methods MM, semi-empirical, or HF, and then you need to use the obtained structure as your input for higher-level methods, DFT for example.
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