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Dear all, I did the optimization and frequency for a system in which contains C,N and H atoms using the following keywords in the input file: # opt freq=raman b3lyp/6-31g(d,p) pop=full gfinput...
15 January 2015 160 10 View
I would like to ask you about the scan job. I scan the bond length of 2 atoms to get the reaction coordinate of this job then to get the probably transition state in this reaction coordinate....
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I have a question about Material Studio. Actually I'm a beginner to deal with this software. I would like to use forcite calculation to do my simulation. I have a problem with this calculation. I...
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