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?
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-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.