<div dir="ltr"><div><font size="2">Dear all,</font></div><div><font size="2"><br></font></div><div><font size="2">I'm trying to calculate energy of a particular configuration, what I observed is I'm getting different values of Total Energies for different SCF settings.</font></div><div><font size="2"><br></font></div><div>



        
        
        
        
        
        



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        </font></style></div><div><br></div><div><br></div><div><b><u>Setting 1 :</u></b></div><div><br></div><div>&SCF<br>      SCF_GUESS ATOMIC<br>      EPS_SCF 1.0E-05<br>      MAX_SCF 10000<br>      &OT<br>        PRECONDITIONER FULL_SINGLE_INVERSE<br>        MINIMIZER DIIS<br>        N_DIIS 7<br>      &END OT<br>      &PRINT<br>        &RESTART OFF<br>        &END RESTART<br>      &END PRINT<br>    &END SCF<br><br></div><div><b><u>Setting 2:</u></b></div><div><b><u></u></b><br></div><div>&SCF</div>      SCF_GUESS ATOMIC<br>      EPS_SCF 1.0E-05<br>      MAX_SCF 10000<br>      &DIAGONALIZATION T<br>        ALGORITHM STANDARD<br>      &END DIAGONALIZATION<br>      &MIXING T<br>        ALPHA 0.5<br>        METHOD PULAY_MIXING<br>        NPULAY 5<br>      &END MIXING<br>      &PRINT<br>        &RESTART OFF<br>        &END RESTART<br>      &END PRINT<br><div>&END SCF</div><div><br></div><div>Could anyone please give me some insights, or Is it that I have understood the SCF procedure wrongly?</div><div><br></div><div>Thanks and Regards,</div><div>Raghav<br></div><div><br></div><div><br></div><br></div>