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#1 Re: Multiwfn and wavefunction analysis » Ehrenfest force » 2025-11-30 02:48:04
Hello, i'd like to study Ehrenfest force (both vector field and |F|). Multiwfn has a stress tensor, but is it possible to calculate the Ehrenfest force as its negative divergence? Does Multiwfn have such an option? I couldn't find it in the manual. (I understand that the Ehrenfest force derived from the stress tensor has problems due to the uncertainty of the stress tensor https://doi.org/10.1063/5.0174905 , but I'd still like to see it).
Dear Alexey,
Mortera-Carbonell et al. propose an alternative to the stress-tensor approach, using the exchange–correlation Ehrenfest force field, Fₓc(r), to define and analyze the Ehrenfest force. https://doi.org/10.1021/acs.jctc.4c00890
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About vector field representation, perhaps adapting the scripts for gnuplot, to read the .txt (as Professor Tian Lu mentioned), could be useful. See: http://gnuplotting.org/vector-field-fro … index.html
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