Memory Allocation problems in Gaussian09 for organic molecules

[rayshaumik]

Memory Allocation and Basis Sets problems and in Gaussian09

I am starting off with Gaussian09 and GaussView software packages. When I did simulations for single molecules it was fine.

But for crystal structures, I am giving the necessary values of a,b,c,β etc for a simple monoclinic structure like NaCl (my aim is to study more complicated organic molecules). I want to simulated for vibrational frequencies.

After all the necessary inputs, when I am submitting my job, I am getting a "Severe Error Message 2070" and its giving the amount of memory required to complete the step. I am changing the valus but the same error comes up and the job is getting terminated.

Also for the basis set, I have given the option of DFT B3LYP 631G (d) but the the output file is saying "Use standard Basis Set 631G (d) <6D 10F>. I don't know where to give the <6D 10F> from. So any advise on this will be helpful as well.

I would be grateful if anyone can just help me to point out where I am making the mistake.

Thanks a lot in advance.

Shaumik

 

[Zefram]

Dear Shaumik,

I understand your frustration with the memory allocation and basis set issues you are facing in Gaussian09. These are common problems that can arise when using computational software, and I am happy to help you troubleshoot them.

Firstly, for the severe error message 2070, it is likely that you are running out of memory during the calculation. This can happen when the system you are simulating is too large or complex for the memory allocation you have specified. To fix this, you can try increasing the memory allocation using the "mem=" keyword in your input file. You can also try using a smaller basis set or using a different method that requires less memory.

Regarding the basis set issue, it seems like you have specified the correct basis set in your input file. However, the output file is suggesting to use the standard basis set instead. This could be due to a typo in your input file or an issue with the software recognizing the basis set. I suggest double-checking your input file and making sure the basis set is specified correctly. If the issue persists, you can also try using a different basis set or contacting the Gaussian support team for further assistance.

I hope this helps and good luck with your simulations!