I am using gaussian 09 I face Error 2070.
This type of error message ar shown in the log file
"End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist"
My computer configuration is Core i3 8 gen processor RAM=4GB HDD=1TB, Using drive E (276GB and free space 256 GB) where the file is.
How can I increase my memory?
Using basis set DFT B3LYP 631G(d) optimize to TS (Berny) using calculate constant force (Always)
Here I also use maxcycles 600
%nprocshared=1
%mem=1GB
%chk=E:\MInhaz 14 march 2022\Reactant and DES Run\TS 1\Test 2\DES and reactant.chk
# opt=(calcall,ts,maxcycles=600) b3lyp/6-31g(d) iop(1/152=500)
This instruction I use in the input file.
How can I solve this?
Please attach your log file. And be sure whether you use single node gaussian or multiple processor gaussian. I will take a look
At first The keyword of # opt=(calcall,ts,maxcycles=600) b3lyp/6-31g(d) iop(1/152=500) is quite unreasonable.
I suggest that the optimized process can be written like this
B3LYP/6-31+G(d) opt=ts, there is no need to optimize 600 cycles, which is meaningless. It is also recommended not to add callall, which will drastically increase the calculation time. In G16, opt= recalc=n keyword sets the Hessian matrix to be recalculated exactly every n steps. Obviously, the smaller the n, the greater the possibility of convergence, but the higher the time-consuming. When n=1, it corresponds to callall. In practice, n is recommended to be set to 3~5 to achieve a trade-off between time-consuming and helping convergence.
It is recommended to add Grimme's dispersion correction, em=gd3 or em=gd3(BJ)
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