Different energy for every run with exactly the same input file?

22 August 2023 1 10K Report

Hi, I am using EOMCCSD method to perform a very simple single point energy calculation in Gaussian 16, but I am getting either of the two values at the equillibrium geometry of 1.16 angs and 180 degree angle, and the two values are -186.3955 and -186.4421 Hartree. I do not why I am getting different energy vlaues at each run. I have attached the two log files of two runs.

Jürgen Weippert

I don't see where it comes from, but the difference is already found in the UHF calculations, so the EOMCCSD itself is running correctly, the error is happening at an early stage.

However, why are you using UHF in the first place for the guess? CO2 is closed shell.

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