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Find Transition State between 2 configurations of geometry optimization in DFT calculation

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by

nguyendun
in

for transition state location

References:

to find minimum energy path (MEP), we usually use the potential energy surface (PES), or the potential energy surface (PES), use the traditional LST/QST method (https://www.sciencedirect.com/science/article/pii/S0927025603001113#BIB2)

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