Outputfile setting

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!

Follow Ups:

• Re: Outputfile setting Valera 23:28:11 6/08/13 (4)
  • Re: Outputfile setting Dongwen Zhang 04:34:53 6/11/13 (0)
  • Re: Outputfile setting DongwenZhang 11:09:33 6/10/13 (0)
  • Re: Outputfile setting DongwenZhang 11:09:27 6/10/13 (0)
  • Re: Outputfile setting Dongwen 13:56:37 6/09/13 (0)

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