Outputfile setting


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Posted by Dongwen Zhang on June 07, 2013 at 13:47:40:

Hi,

Could I simplify the outputfile? As we need to do single-shot calculation for each grid point on the potential energy surfaces, too many outfiles should be checked manually. It would be a hard task. Could I just output the data we need, for example, the CASPT2 TOTAL ENERGY and the COORDINATE.

Best regards!



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