Optimization History

Feature Requests item #2844131, was opened at 2009-08-25 09:32
Message generated for change (Tracker Item Submitted) made by nobody
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Category: None
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Nobody/Anonymous (nobody)
Summary: Optimization History

Initial Comment:
A optimization history for opt/ts calculations done using GAMESS, Gaussian or TURBOMOLE would be very good. I don’t know how hard it is to implement, as babel always prints the last geometry, but it should be possible using the library.

This is good to extract geometries from a unsuccessfull optimization to restart it as well as watch geometry optimizations in
general and with frozen coordinates.

If there is another feature request for this, please close this one.

Thanks!


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