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Hello, I run open-shell DLPNO-CCSD(T) calculations using ORCA package for some molecule-radical systems. Some systems show the T1 diagnostic value of ~0.025 which as far as I am aware, means that...
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I am running calculations in vasp. I have checked the planewave cutoff convergence to 400 eV. However, I also use 550 eV to make sure that it is "safe". In geometry optimization, the one that has...
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