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\subsection{mdet.input}  If we set imdet = 1 we need a "mdet.input" file. This file will contain the state and the occupations of them. So first we have to find the number of the last state ocuupied (HOMO). Inorder to do that one can check number of electrons in our system from log file of MD, this value will be denoted as ztot, so one can either open the log file and look for ztot or use the grep command (grep )\\  example : \\  \begin{minted}{bash} \begin{verbatim}  $ grep ztot log  $ (What it must be) ztot = 68.0000000000000  \end{minted} \end{verbatim}  Now since each state can be occupied by two electrons, we can divide the number of electrons by 2, if the remainder of this division is equal two zero that means that HOMO is fully occupied, meaning $HOMO = (ztot)/2$, If the remainder is equal to one it means that the HOMO is half occupied, so we take the quotient of $(ztot)/2$ and add 1 to it. for example if ztot is 10 $HOMO = 5$, but if it is 11, the quotient(11/2)=5 so $HOMO = 6$. Or in azobenzene if ztot is 68, that means HOMO is equal to 34 and it's fully occupied, If we one to excite one electron in LUMO the mdet will have 34 having 1 electron in it and 35 another one.\\  \\  The mdet.input file starts with number of states, next the states with their occupation, for example for azobenzene with one electron excited in LUMO we have :  \begin{minted}{bash} \begin{verbatim}  2 ! nele (number of states where switches are possible)  34 1  35 1  \end{minted} \end{verbatim}  \subsection{gamma.kpts}  \begin{minted}{bash} \begin{verbatim}  1  0 0 0 1.0  \end{minted} \end{verbatim}  this equals a k=0