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ftft
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I want to simulate STM images of some compound composed of 3 molecules A, B and C..
Which is the right way to do the simulations?
*Use the known equilibrium geometries of A, B and C as input for simulating the compound? or
*First optimize the geometries of A, B and C independently and then use their optimized geometries in simulating the compound
I have tried both ways and there were tiny differences in the resulting compound structures.. Still, I need to check for academic accuracy..
Thanks in advance
Which is the right way to do the simulations?
*Use the known equilibrium geometries of A, B and C as input for simulating the compound? or
*First optimize the geometries of A, B and C independently and then use their optimized geometries in simulating the compound
I have tried both ways and there were tiny differences in the resulting compound structures.. Still, I need to check for academic accuracy..
Thanks in advance