A question about SNS-MP2

I’m using the SNS-MP2 plugin to calculate interaction between moleculers, but I have encountered difficulty when calculating interaction between [Li+] and H2O.

First, i choose RHF reference, it reports error as below:

Then, i choose UDF reference, but it still reports error:

I found the column [Na+] in dataset DES370K. How to set options? Would you like to share your input fille which contains cation with me?

This is my input file:

Your input file and your first post contradict eachother. Show me an example with H2O and Li+. That combination should work.

Thanks for your reply. I’m so sorry i didn’t make myself clear.

The pair configuration in above input file is what I’m exactly interested in. I calculated Li-H2O just for a test. So I post above input file for help.

When I calculate Li-H2O or Li-C3H4O3, the program will report the same error. I don’t know whether the charge in system cause such a problem. This is what i want to figure out.

Exactly - charge is the issue.

You can see an example here of how to specify the charge and multiplicity of a system with multiple fragments. That’s what 0 1 means. Charge 0, multiplicity 1. To specify a singlet cation, you need 1 1 for Li. A neutral singlet is 0 1, which is what is used by default. You don’t need to do anything for pyruvic acid(?).

Thank you very much for your patience.

Now I figure out how to calculate the charged system. :grinning: :grinning:

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