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<p>Dear Molpro Users,<br>
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<p>I am running HF calculations on water clusters with the presence of dummy atoms and the SCF program just crashes with the following error:<br>
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<div><span style="font-family: 'Courier New', monospace;"> ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.</span></div>
<div><span style="font-family: 'Courier New', monospace;"> 1 0.000D+00 0.000D+00 -76.00559895 77.730090 -1.04839 0.12985 -0.28672 0 start</span></div>
<div><span style="font-family: 'Courier New', monospace;"> 2 0.000D+00 0.733D-02 -76.03190302 74.280063 -0.64024 0.07957 -0.17535 1 diag</span></div>
<div><span style="font-family: 'Courier New', monospace;"> dsyevd failed, info= 206</span></div>
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<div><span style="font-family: 'Courier New', monospace;"> If this happens in HF/KS, set HF option dsyevd=0.</span></div>
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<div><span style="font-family: 'Courier New', monospace;"> The default value for HF can be changed in hfopt.registry.</span></div>
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<div><span style="font-family: 'Courier New', monospace;"> If this happens elsewhere, set gparam,dsyevd=0.</span></div>
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<div><span style="font-family: 'Courier New', monospace;"> The global default value can be changed in common.F.</span></div>
<div><span style="font-family: 'Courier New', monospace;"> ? Error</span></div>
<div><span style="font-family: 'Courier New', monospace;"> ? dsyevd failure</span></div>
<div><span style="font-family: 'Courier New', monospace;"> ? The problem occurs in diag2</span></div>
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<div>I have tried setting <span style="font-family: 'Courier New', monospace; font-size: 16px; background-color: rgb(255, 255, 255);">dsyevd=0</span> in both SCF and gparam but it does not resolve the problem. </div>
<div>I have also attached the input file for your reference.</div>
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<div><span style="font-family: 'Courier New', monospace;">***, water </span></div>
<div><span style="font-family: 'Courier New', monospace;">MEMORY,100,M </span></div>
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<div><span style="font-family: 'Courier New', monospace;">GEOMETRY={</span></div>
<div><span style="font-family: 'Courier New', monospace;">12</span></div>
<div><span style="font-family: 'Courier New', monospace;">water</span></div>
<div><span style="font-family: 'Courier New', monospace;"> O 2.98672748 -1.74999213 -1.53386319</span></div>
<div><span style="font-family: 'Courier New', monospace;"> H 2.42224336 -2.40248156 -1.91660845</span></div>
<div><span style="font-family: 'Courier New', monospace;"> H 2.47200847 -0.96369874 -1.44619536</span></div>
<div><span style="font-family: 'Courier New', monospace;"> O -1.89167953 3.26841187 2.98635650</span></div>
<div><span style="font-family: 'Courier New', monospace;"> H -1.88890386 2.34728956 3.19227934</span></div>
<div><span style="font-family: 'Courier New', monospace;"> H -2.41837478 3.37121892 2.20988917</span></div>
<div><span style="font-family: 'Courier New', monospace;"> O 0.51658607 3.96277165 2.33908081</span></div>
<div><span style="font-family: 'Courier New', monospace;"> H -0.35734880 3.83061814 2.67021775</span></div>
<div><span style="font-family: 'Courier New', monospace;"> H 0.95181942 4.54078579 2.94517493</span></div>
<div><span style="font-family: 'Courier New', monospace;"> O 3.40350318 1.89189637 -3.36418319</span></div>
<div><span style="font-family: 'Courier New', monospace;"> H 4.01028299 1.17353439 -3.28261614</span></div>
<div><span style="font-family: 'Courier New', monospace;"> H 3.31268454 2.26931143 -2.50384140</span></div>
<div><span style="font-family: 'Courier New', monospace;">}</span></div>
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<div><span style="font-family: 'Courier New', monospace;">BASIS,AVDZ </span></div>
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<div><span style="font-family: 'Courier New', monospace;">DUMMY, 4, 5, 6, 7, 8, 9,10,11,12</span></div>
<div><span style="font-family: 'Courier New', monospace;">{HF,ENERGY=1.d-10,ACCU=12};</span></div>
<div><span style="font-family: 'Courier New', monospace;">MP2;</span></div>
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Many thanks in advance.<br>
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<div class="PlainText">Regards,<br>
John Ouyang<br>
PhD Student, Chemistry</div>
<div class="PlainText">National University of Singapore<br>
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