<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>Hallo</div><div><br></div><div>I have the following problem which might be a bug (I also reported it) as mentioned in the output file:</div><div><br></div><div><div><font class="Apple-style-span" face="Courier"> ZSYMEL=Z </font></div><div><font class="Apple-style-span" face="Courier"> </font></div><div><font class="Apple-style-span" face="Courier"> Attempt to include non-existent symmetry Z </font></div><div><font class="Apple-style-span" face="Courier"> This should not happen .. please report as a bug</font></div><div><font class="Apple-style-span" face="Courier"> User-specified symmetry elements: Z</font></div><div><font class="Apple-style-span" face="Courier"> Symmetry elements: X,Y</font></div><div><font class="Apple-style-span" face="Courier"> ? Error</font></div><div><font class="Apple-style-span" face="Courier"> ? Symmetry error</font></div><div><font class="Apple-style-span" face="Courier"> ? The problem occurs in zmatrix.f:zmat_evaluate</font></div><div><font class="Apple-style-span" face="Courier"><br></font></div><div><font class="Apple-style-span" face="Courier"> ERROR EXIT</font></div><div><font class="Apple-style-span" face="Courier"> CURRENT STACK: MAIN</font></div></div><div><br></div><div>The program tries to calculate clusters of He (double and triple) using differnent basis sets using some procedure:</div><div><br></div><div><div><font class="Apple-style-span" face="Courier"> ! do calculation</font></div><div><font class="Apple-style-span" face="Courier"> calc_double_D</font></div><div><font class="Apple-style-span" face="Courier"> calc_triple_T</font></div><div><font class="Apple-style-span" face="Courier"> calc_double_T</font></div><div><font class="Apple-style-span" face="Courier"> calc_single_T</font></div></div><div><br></div><div>when I use the procedure for <span class="Apple-style-span" style="font-family: Courier; ">calc_triple_T:</span></div><div><br></div><div><div><font class="Apple-style-span" face="Courier"><div>! calculate the energies for triple, triple basis</div><div>proc calc_triple_T</div><div><br></div><div> atA = '$atomA 1'</div><div> atB = '$atomB 2'</div><div> atC = '$atomC 3'</div><div><br></div><div> !</div><div> !</div><div> !</div><div> text, calculation of $atomA-$atomB-$atomC, triple basis</div><div> rAB = rc(i)</div><div> rAC = rb(i)</div><div> winkel = alpha(i)</div><div><br></div><div> geometry = {$atA; ! z-matrix geometry input</div><div> $atB, $atA, rAB;</div><div> $atC, $atA, rAC, $atB, winkel} </div><div> </div><div> basis = aug-cc-pVDZ ! define basis set</div><div> hf ! Hartee-Fock self-consistent field energy</div><div> CCSD(T) ! calculate CCDS(T)</div><div> e_A_B_C_D(i) = energy ! energy</div><div><br></div><div>endproc</div><div><br></div></font></div></div><div>all runs fine, but when I and an additional basis set:</div><div><br></div><div><div><font class="Apple-style-span" face="Courier">! calculate the energies for triple, triple basis</font></div><div><font class="Apple-style-span" face="Courier">proc calc_triple_T</font></div><div><font class="Apple-style-span" face="Courier"><br></font></div><div><font class="Apple-style-span" face="Courier"> atA = '$atomA 1'</font></div><div><font class="Apple-style-span" face="Courier"> atB = '$atomB 2'</font></div><div><font class="Apple-style-span" face="Courier"> atC = '$atomC 3'</font></div><div><font class="Apple-style-span" face="Courier"><br></font></div><div><font class="Apple-style-span" face="Courier"> !</font></div><div><font class="Apple-style-span" face="Courier"> !</font></div><div><font class="Apple-style-span" face="Courier"> !</font></div><div><font class="Apple-style-span" face="Courier"> text, calculation of $atomA-$atomB-$atomC, triple basis</font></div><div><font class="Apple-style-span" face="Courier"> rAB = rc(i)</font></div><div><font class="Apple-style-span" face="Courier"> rAC = rb(i)</font></div><div><font class="Apple-style-span" face="Courier"> winkel = alpha(i)</font></div><div><font class="Apple-style-span" face="Courier"><br></font></div><div><font class="Apple-style-span" face="Courier"> geometry = {$atA; ! z-matrix geometry input</font></div><div><font class="Apple-style-span" face="Courier"> $atB, $atA, rAB;</font></div><div><font class="Apple-style-span" face="Courier"> $atC, $atA, rAC, $atB, winkel} </font></div><div><font class="Apple-style-span" face="Courier"> </font></div><div><font class="Apple-style-span" face="Courier"> basis = aug-cc-pVDZ ! define basis set</font></div><div><font class="Apple-style-span" face="Courier"> hf ! Hartee-Fock self-consistent field energy</font></div><div><font class="Apple-style-span" face="Courier"> CCSD(T) ! calculate CCDS(T)</font></div><div><font class="Apple-style-span" face="Courier"> e_A_B_C_D(i) = energy ! energy</font></div><div><font class="Apple-style-span" face="Courier"><br></font></div><div><font class="Apple-style-span" face="Courier"> basis = aug-cc-pVTZ ! define basis set</font></div><div><font class="Apple-style-span" face="Courier"> hf ! Hartee-Fock self-consistent field energy</font></div><div><font class="Apple-style-span" face="Courier"> CCSD(T) ! calculate CCDS(T)</font></div><div><font class="Apple-style-span" face="Courier"> e_A_B_C_T(i) = energy ! energy</font></div><div><font class="Apple-style-span" face="Courier"><br></font></div><div><font class="Apple-style-span" face="Courier"><br></font></div><div><font class="Apple-style-span" face="Courier">endproc</font></div></div><div><font class="Apple-style-span" face="Courier"><br></font></div><div>the error shows up.</div><div><br></div><div>The following procedure starts with:</div><div><br></div><div><div><font class="Apple-style-span" face="Courier">! calculate the energies for double, triple basis</font></div><div><font class="Apple-style-span" face="Courier">proc calc_double_T</font></div><div><font class="Apple-style-span" face="Courier"><br></font></div><div><font class="Apple-style-span" face="Courier"> atA = '$atomA 1'</font></div><div><font class="Apple-style-span" face="Courier"> atB = '$atomB 2'</font></div><div><font class="Apple-style-span" face="Courier"> atC = '$atomC 3'</font></div><div><font class="Apple-style-span" face="Courier"><br></font></div><div><font class="Apple-style-span" face="Courier"> ! 1.</font></div><div><font class="Apple-style-span" face="Courier"> !</font></div><div><font class="Apple-style-span" face="Courier"> !</font></div><div><font class="Apple-style-span" face="Courier"> text, calculation of $atomA-$atomB-Ghost$atomC, triple basis</font></div><div><font class="Apple-style-span" face="Courier"> rAB = rc(i)</font></div><div><font class="Apple-style-span" face="Courier"> rAC = rb(i)</font></div><div><font class="Apple-style-span" face="Courier"> winkel = alpha(i)</font></div><div><font class="Apple-style-span" face="Courier"><br></font></div><div><font class="Apple-style-span" face="Courier"> symmetry, Z</font></div><div><font class="Apple-style-span" face="Courier"> geometry = {$atA; ! z-matrix geometry input</font></div><div><font class="Apple-style-span" face="Courier"> $atB, $atA, rAB;</font></div><div><font class="Apple-style-span" face="Courier"> $atC, $atA, rAC, $atB, winkel}</font></div><div><font class="Apple-style-span" face="Courier"> dummy, $atC </font></div><div><font class="Apple-style-span" face="Courier"> </font></div><div><font class="Apple-style-span" face="Courier"> basis = aug-cc-pVDZ ! define basis set</font></div><div><font class="Apple-style-span" face="Courier"> hf ! Hartee-Fock self-consistent field energy</font></div><div><font class="Apple-style-span" face="Courier"> CCSD(T) ! calculate CCDS(T)</font></div><div><font class="Apple-style-span" face="Courier"> e_A_B_GC_D(i) = energy ! energy</font></div></div><div><br></div><div><font class="Apple-style-span" face="Courier"><br></font></div><div>Also when I do not call <span class="Apple-style-span" style="font-family: Courier; ">calc_double_D</span> the programm runs without error.</div><div><br></div><div><br></div><div><br></div><div>Is there a possibility to avoid this behavior?</div><div><br></div><div><br></div><div></div></body></html>