How do I solve the termination of the program running for NBO analysis in Gaussian?

Lamthaka Willingson @Lamthaka-Willingson

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I have run the program for Counterpoise correction for BSSE, but the program got terminated, saying "The combination of multiplicity 1 and 205 electrons is impossible". How do I solve this issue?

Bartosz Trzaskowski

The type of job (NBO, counterpoise etc.) is irrelevant here, as you have an error in the definition of the molecule. The sentence "The combination of multiplicity 1 and 205 electrons is impossible" should be quite obvious - either you are missing some atoms (or have some additional atoms) in the molecule you specified or it's a radical, which should have a different multiplicity.

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