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Geometry optimization using Cartesian coordinates
Patrick SK Pang
pangsiukwong@gmail.com
I am now doing geometry optimization of molecules under electric field, and the Firefly program allows me to use Cartesian coordinates only. I find that it is difficult to locate the optimized geometries because the RMS gradient always oscillates even I did the Hessian calculation first. Could anyone suggest methods to solve the problem?
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Wed Dec 24 '14 5:05am
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