<div class="gmail_quote">Hi,<br> <br><br><div> For the following input file, I  get different answers when I used "symmetry,nosym" keyword and when I don't. <br clear="all"><br><br>memory,400,m<br>GTHRESH,ZERO=1.d-15,ONEINT=1.d-15,TWOINT=1.d-15,ENERGY=1.d-8,ORBITAL=1.d-10,GRID=1.d-10<br>
symmetry,nosym<br>geomtyp=xyz<br>geometry={                 <br>6<br>Dimer<br>U1     0.000000    0.000000   0.000000<br>O2     0.000000   -1.726829   0.000000<br>O3     0.000000    1.726829   0.000000<br>U4     2.000000    1.726829   0.000000<br>
O5     2.000000    0.000000   0.000000<br>O6     2.000000    3.453658   0.000000<br>}<br>basis={<br>spdf,O,avtz;C;<br>ecp,U,ecp60MWB;<br>spdfg,U,ECP60MWB_ANO;C;<br>}<br>set,charge=+4<br>{hf,MAXIT=100};<br></div><div><div>
<br><br><br><br><br>with symmetry,nosym:</div><div>
<br></div><div>!RHF STATE 1.1 Energy              -1247.435420101848</div><div> Nuclear energy                       786.39461358</div><div> One-electron energy                -3536.41303477</div><div> Two-electron energy                 1502.58300109</div>

<div> Virial quotient                       -2.09020302</div><div> !RHF STATE 1.1 Dipole moment           7.55890454     6.52646780     0.00000000</div><div> Dipole moment /Debye                  19.21156061    16.58754004     0.00000000</div>

<div><br></div></div><div>without symmetry,nosym:</div><div><br></div><div><div>!RHF STATE 1.1 Energy              -1247.871433637811</div><div> Nuclear energy                       786.39461358</div><div> One-electron energy                -3534.22004452</div>

<div> Two-electron energy                 1499.95399730</div><div> Virial quotient                       -2.09330980</div><div> !RHF STATE 1.1 Dipole moment           7.55890453     6.52646777     0.00000000</div><div> Dipole moment /Debye                  19.21156056    16.58753996     0.00000000</div>

<div><br></div><div>I was expecting to get the same answers, am I mistaken? Thanks.</div><div><br></div></div><div><br>-- <br>Regards,<br>Neeraj.<br><br><br>
</div>
</div><br><br clear="all"><br>-- <br>Regards,<br>Neeraj.<br><br><br>