/* Surface hopping stuff */
gmx_bool bSH; /* surface hopping (diabatic only) */
real SAon; /* at which energy gap the SA starts */
real SAoff; /* at which energy gap the SA stops */
int SAsteps; /* stepwise switchinng on the SA */
int SAstep; /* current state of SA */
如果你不需要的话, 就将它们删掉. 我不知道ORCA是如何处理的.
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