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Jobex: Structure Optimization and Molecular Dynamics
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IRC (internal reaction coordinate)
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Topic: IRC (internal reaction coordinate) (Read 6611 times)
jbaltrus
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Posts: 71
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IRC (internal reaction coordinate)
«
on:
March 17, 2012, 03:41:22 PM »
Are you planning on implementing IRC (internal reaction coordinate) so TS can be verified?
thanks
J
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Arnim
Developers
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Posts: 253
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Re: IRC (internal reaction coordinate)
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Reply #1 on:
March 17, 2012, 05:32:36 PM »
Hi Jonas,
there will be a script called DRC in V6.4 that will help you verfiy a TS.
Cheers,
Arnim
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jbaltrus
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Posts: 71
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Re: IRC (internal reaction coordinate)
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Reply #2 on:
March 17, 2012, 05:33:29 PM »
Arnim, by the same token, when are you planning on releasing 6.4?
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Arnim
Developers
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Posts: 253
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Re: IRC (internal reaction coordinate)
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Reply #3 on:
March 17, 2012, 07:22:43 PM »
Well... when it is finished.
I have learned better not to make any promises about that.
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Jobex: Structure Optimization and Molecular Dynamics
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IRC (internal reaction coordinate)