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9:01 PM
posted on February 09, 2023 by Lee

Hello guys. I have tried to make a python file that can import xyz coordinates from output file after geometry optimization and create a new input file automatically to do other jobs (like sp calculation) using the optimized coordinates. So I wrote codes and got a new input file, but there was a problem. When I submitted it to Qchem program and the calculation was proceeded, the

 

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