How to perform the ASM analysis ?

zako

Hi everyone,
I would like to ask about performing The activation strain or distortion/interaction model, I found that the PyFrag 2019 program can do the job and it is compatible with gaussian :
dE=dE(strain) + dE(int), dE(int) can be further analysed using EDA (Energy Decomposition Analysis) toolthat belong to the ADF program.
dE(int)=dV(elas) + dE(pauli) + dE(oi).
The problem is i can perform the first part of the analysis to obtain dE=dE(strain) + dE(int), but i can't go on for the second part to obtain dE(int)=dV(elas) + dE(pauli) + dE(oi) because i don't have the ADF program.
I need your kind assistance in this matter, and many thanks in advance.

sobereva

You can use LMOEDA in the freely available GAMESS-US code to decompose the dE(int)