<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Wenli,<div><br></div><div>looks like we need to specify some guess orbital basis sets for the other 5d elements. We'll get this done before the end of the calendar year.</div><div><br></div><div>regards,</div><div><br></div><div>Kirk</div><div><br></div><div><br><div><div>On Nov 17, 2011, at 12:53 PM, Zork Zou wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1"><table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font: inherit;"><div>Dear molpro developers,</div><div><br></div><div>I found the following two problems exist in Molpro 2010 patchlevel 0 ~ 24. Molpro 2009 works well.</div><div><br></div><div>1) There is no problem in the following calculation of Hg atom.</div><div><br></div><div>***,</div><div><br></div><div>geometry={hg}</div><div><br></div><div>basis=cc-pVTZ-DK</div><div><br></div><div>dkroll=1;</div><div><br></div><div>hf</div><div>---</div><div><br></div><div>But if Hg is replaced by Au, there is an error,</div><div><br></div><div> Recomputing integrals since basis changed</div><div><br></div><div><br></div><div> Using spherical harmonics</div><div><br></div><div> Library entry AU S cc-pVTZ-DK selected for orbital group 1</div><div> Library entry AU P cc-pVTZ-DK
selected for orbital group 1</div><div><br></div><div> ERROR EXIT</div><div> CURRENT STACK: MAIN</div><div><br></div><div>2) The cc-pVTZ-DK basis functions of Au were taken from</div><div><a href="http://tyr0.chem.wsu.edu/~kipeters/basissets/group11_12basis.html">http://tyr0.chem.wsu.edu/~kipeters/basissets/group11_12basis.html</a></div><div>and pasted into the above input file
explicitly.</div><div><br></div><div>***,</div><div><br></div><div>memory,1000,m;</div><div><br></div><div>geometry={au}</div><div><br></div><div>basis={</div><div><br></div><div>s,Au,5.145190E+10,7.049400E+09,1.271940E+09,2.864730E+08,7.693920E+07,2.371120E+07,8.122320E+06,3.013940E+06,1.187110E+06,4.886800E+05,2.079030E+05,9.072070E+04,4.041970E+04,1.834920E+04,8.485490E+03,4.001420E+03,1.927320E+03,9.498210E+02,4.794970E+02,2.479670E+02,1.311340E+02,7.062840E+01,3.847130E+01,2.096980E+01,1.127100E+01,5.858430E+00,2.872620E+00,1.540090E+00,7.232180E-01,2.260830E-01,1.005010E-01,4.199000E-02;</div><div>c,1.32,1.060000E-05,2.900000E-05,8.030000E-05,1.854000E-04,3.917000E-04,7.644000E-04,1.421600E-03,2.553400E-03,4.500900E-03,7.849300E-03,1.364610E-02,2.372250E-02,4.125330E-02,7.121020E-02,1.193363E-01,1.838197E-01,2.322760E-01,1.972379E-01,1.045183E-01,1.063783E-01,1.192607E-01,5.355680E-02,4.564760E-02,3.247570E-02,7.464100E-03,4.079300E-03,7.456000E-
04,2.300000E-06,-5.600000E-06,2.000000E-06,-1.300000E-06,4.000000E-07;</div><div>c,1.32,-8.100000E-06,-2.230000E-05,-6.170000E-05,-1.424000E-04,-3.009000E-04,-5.876000E-04,-1.093600E-03,-1.967200E-03,-3.475700E-03,-6.083200E-03,-1.063410E-02,-1.864550E-02,-3.286110E-02,-5.795760E-02,-1.006449E-01,-1.647901E-01,-2.307468E-01,-2.178078E-01,-1.538290E-02,3.289127E-01,4.268920E-01,1.852742E-01,8.440450E-02,5.508190E-02,1.141540E-02,5.735500E-03,9.306000E-04,4.800000E-05,-2.520000E-05,8.000000E-06,-4.900000E-06,1.400000E-06;</div><div>c,1.32,2.300000E-06,6.400000E-06,1.770000E-05,4.080000E-05,8.630000E-05,1.686000E-04,3.142000E-04,5.661000E-04,1.002900E-03,1.762500E-03,3.100800E-03,5.489700E-03,9.821600E-03,1.772920E-02,3.195580E-02,5.549530E-02,8.503250E-02,8.709020E-02,-2.628330E-02,-3.319724E-01,-5.553870E-01,-1.560427E-01,5.927448E-01,4.733079E-01,1.506638E-01,1.295298E-01,2.462750E-02,-6.300000E-06,2.820000E-05,3.210000E-05,-2.110000E-05,6.000000E-06;<div>c,1.32,-1.500000E-06,-4.000000E-06,-1.110000E-05,-2.570000E-05,-5.440000E-05,-1.063000E-04,-1.980000E-04,-3.566000E-04,-6.316000E-04,-1.109400E-03,-1.950400E-03,-3.449000E-03,-6.161300E-03,-1.109260E-02,-1.993130E-02,-3.443200E-02,-5.255530E-02,-5.362950E-02,1.670500E-02,2.245312E-01,4.097484E-01,1.141604E-01,-8.178572E-01,-8.843622E-01,4.453190E-01,9.316155E-01,1.986184E-01,-1.891100E-03,5.937700E-03,-5.038000E-04,3.417000E-04,-9.470000E-05;</div><div>c,1.32,5.000000E-07,1.400000E-06,3.800000E-06,8.900000E-06,1.880000E-05,3.670000E-05,6.830000E-05,1.230000E-04,2.179000E-04,3.827000E-04,6.731000E-04,1.189900E-03,2.127200E-03,3.827900E-03,6.890000E-03,1.189540E-02,1.824650E-02,1.855640E-02,-5.954400E-03,-8.276850E-02,-1.542659E-01,-4.694560E-02,3.921584E-01,4.448510E-01,-3.289569E-01,-9.956166E-01,-1.519822E-01,9.123263E-01,5.351078E-01,3.429570E-02,-5.401800E-03,2.535100E-03;</div><div>c,1.32,-1.000000E-07,-4.000000E-07,-1.100000E-06,-2.500000E
-06,-5.300000E-06,-1.040000E-05,-1.940000E-05,-3.500000E-05,-6.190000E-05,-1.087000E-04,-1.913000E-04,-3.381000E-04,-6.046000E-04,-1.087600E-03,-1.958600E-03,-3.380100E-03,-5.190400E-03,-5.272700E-03,1.693400E-03,2.369140E-02,4.421740E-02,1.363400E-02,-1.156393E-01,-1.319599E-01,1.014015E-01,3.384140E-01,4.456350E-02,-4.330485E-01,-3.572326E-01,2.490603E-01,6.443637E-01,3.280377E-01;</div><div>c,1.32,-3.000000E-07,-8.000000E-07,-2.100000E-06,-4.900000E-06,-1.040000E-05,-2.040000E-05,-3.790000E-05,-6.840000E-05,-1.210000E-04,-2.131000E-04,-3.730000E-04,-6.641000E-04,-1.175100E-03,-2.146400E-03,-3.783200E-03,-6.735200E-03,-9.846900E-03,-1.109320E-02,5.229700E-03,4.197550E-02,9.736270E-02,4.407700E-03,-1.871661E-01,-3.431978E-01,3.484171E-01,4.955714E-01,5.526216E-01,-2.125309E+00,5.920875E-01,1.815014E+00,-8.393949E-01,-6.306475E-01;</div><div>c,1.32,-4.000000E-07,-1.000000E-06,-2.800000E-06,-6.400000E-06,-1.340000E-05,-2.620000E-05,-4.880000E-05,-8.80000
0E-05,-1.557000E-04,-2.739000E-04,-4.807000E-04,-8.527000E-04,-1.517500E-03,-2.748800E-03,-4.904500E-03,-8.580100E-03,-1.291160E-02,-1.370100E-02,5.290300E-03,5.798130E-02,1.183486E-01,2.229290E-02,-2.850356E-01,-3.930677E-01,3.935012E-01,9.020690E-01,5.221117E-01,-4.262033E+00,4.330521E+00,-1.252212E+00,-1.303820E+00,1.426678E+00;</div><div>c,32.32,1.000000E+00;</div><div><br></div><div>p,Au,4.260920E+08,7.148920E+07,1.456050E+07,3.505800E+06,9.747280E+05,3.065430E+05,1.070930E+05,4.091240E+04,1.685960E+04,7.406720E+03,3.433800E+03,1.665270E+03,8.383770E+02,4.352290E+02,2.315740E+02,1.255760E+02,6.902470E+01,3.824710E+01,2.124110E+01,1.174890E+01,6.426720E+00,3.448580E+00,1.798460E+00,9.067750E-01,4.382750E-01,1.881590E-01,8.082700E-02,3.441700E-02;</div><div>c,1.28,2.900000E-06,8.200000E-06,2.450000E-05,6.390000E-05,1.587000E-04,3.792000E-04,8.959000E-04,2.124300E-03,5.097200E-03,1.236230E-02,2.982650E-02,6.932540E-02,1.456566E-01,2.541790E-01,3.23668
5E-01,2.469389E-01,9.316000E-02,2.268670E-02,9.246600E-03,1.744100E-03,3.981000E-04,4.880000E-05,3.120000E-05,-1.460000E-05,5.000000E-06,-2.500000E-06,1.100000E-06,-3.000000E-07;</div><div>c,1.28,-1.600000E-06,-4.500000E-06,-1.330000E-05,-3.480000E-05,-8.640000E-05,-2.069000E-04,-4.899000E-04,-1.166700E-03,-2.812900E-03,-6.883400E-03,-1.680510E-02,-3.993520E-02,-8.651720E-02,-1.579433E-01,-2.049086E-01,-9.446310E-02,2.371830E-01,4.999958E-01,3.163412E-01,7.448920E-02,1.817390E-02,5.269800E-03,3.742000E-04,-1.003000E-04,-1.190000E-05,-9.600000E-06,2.800000E-06,-9.000000E-07;</div><div>c,1.28,8.000000E-07,2.200000E-06,6.700000E-06,1.750000E-05,4.340000E-05,1.040000E-04,2.464000E-04,5.875000E-04,1.418200E-03,3.480200E-03,8.524000E-03,2.039320E-02,4.457170E-02,8.254080E-02,1.076263E-01,3.602720E-02,-1.985874E-01,-4.400321E-01,-1.760888E-01,4.235888E-01,5.913159E-01,2.176492E-01,1.000920E-02,-4.921600E-03,-2.625300E-03,-6.000000E-07,-1.019000E-04,2.580000E-0
5;</div><div>c,1.28,-3.000000E-07,-8.000000E-07,-2.400000E-06,-6.400000E-06,-1.590000E-05,-3.800000E-05,-9.000000E-05,-2.147000E-04,-5.185000E-04,-1.272700E-03,-3.121800E-03,-7.474400E-03,-1.638800E-02,-3.041460E-02,-3.979010E-02,-1.180150E-02,8.121930E-02,1.853279E-01,5.485510E-02,-2.492126E-01,-4.077087E-01,-3.014450E-02,5.126541E-01,5.063453E-01,1.689872E-01,1.428320E-02,9.635000E-04,-3.220000E-05;</div><div>c,1.28,1.000000E-07,2.000000E-07,6.000000E-07,1.650000E-06,4.100000E-06,9.800000E-06,2.330000E-05,5.559000E-05,1.343000E-04,3.296000E-04,8.086900E-04,1.935810E-03,4.246890E-03,7.879340E-03,1.031987E-02,3.013990E-03,-2.119569E-02,-4.859642E-02,-1.381819E-02,6.723445E-02,1.128515E-01,2.993850E-03,-1.740272E-01,-2.018331E-01,8.523500E-04,3.476063E-01,5.150387E-01,2.768693E-01;</div><div>c,1.28,2.000000E-07,4.000000E-07,1.300000E-06,3.400000E-06,8.500000E-06,2.030000E-05,4.820000E-05,1.149000E-04,2.779000E-04,6.810000E-04,1.674100E-03,3.998300E-03,8.
796400E-03,1.626470E-02,2.142810E-02,6.028900E-03,-4.360110E-02,-1.016824E-01,-2.727870E-02,1.403021E-01,2.395430E-01,6.831700E-03,-4.238241E-01,-4.710295E-01,4.580691E-01,6.897905E-01,1.432085E-01,6.503800E-03;</div><div>c,1.28,2.000000E-07,6.000000E-07,1.900000E-06,5.000000E-06,1.250000E-05,3.000000E-05,7.090000E-05,1.695000E-04,4.076000E-04,1.006800E-03,2.450700E-03,5.925800E-03,1.284900E-02,2.422750E-02,3.097290E-02,1.012260E-02,-6.812400E-02,-1.464129E-01,-5.064680E-02,2.486326E-01,3.238277E-01,1.249266E-01,-1.348450E+00,2.089632E-01,1.564485E+00,-7.365141E-01,-5.250702E-01,-2.214000E-04;</div><div>c,28.28,1.000000E+00;</div><div><br></div><div>d,Au,6.030010E+04,1.613410E+04,5.376510E+03,2.119530E+03,9.470770E+02,4.631670E+02,2.410450E+02,1.305810E+02,7.239820E+01,4.056340E+01,2.275380E+01,1.269170E+01,7.002660E+00,3.804750E+00,1.984240E+00,9.923750E-01,4.740780E-01,2.153600E-01,9.112700E-02;</div><div>c,1.19,1.920000E-05,1.132000E-04,6.172000E-04,
2.811900E-03,1.095710E-02,3.504690E-02,9.276420E-02,1.945238E-01,3.069821E-01,3.272469E-01,1.902277E-01,5.260380E-02,8.139500E-03,2.477900E-03,4.264000E-04,3.910000E-05,-1.400000E-05,0.000000E+00,-1.900000E-06;</div><div>c,1.19,-1.010000E-05,-5.960000E-05,-3.265000E-04,-1.489900E-03,-5.852400E-03,-1.885310E-02,-5.080450E-02,-1.074738E-01,-1.666609E-01,-1.458720E-01,6.901440E-02,3.475510E-01,4.298209E-01,2.409483E-01,5.235060E-02,3.175100E-03,7.776000E-04,1.182000E-04,7.700000E-05;</div><div>c,1.19,3.000000E-06,1.760000E-05,9.630000E-05,4.400000E-04,1.729600E-03,5.584600E-03,1.508760E-02,3.200010E-02,4.941060E-02,4.097920E-02,-3.443600E-02,-1.295751E-01,-1.597203E-01,-2.159140E-02,2.392970E-01,3.935048E-01,3.514675E-01,1.966544E-01,4.871220E-02;</div><div>c,1.19,-3.500000E-06,-2.010000E-05,-1.112000E-04,-5.040000E-04,-1.998200E-03,-6.401700E-03,-1.747090E-02,-3.672710E-02,-5.715400E-02,-4.494250E-02,4.284650E-02,1.618347E-01,1.689015E-01,1.714430E-02,-4.
435319E-01,-4.919964E-01,2.927930E-01,5.739235E-01,2.118632E-01;</div><div>c,1.19,4.400000E-06,2.560000E-05,1.427000E-04,6.410000E-04,2.567300E-03,8.153900E-03,2.253160E-02,4.699300E-02,7.303020E-02,5.302370E-02,-6.488590E-02,-2.289752E-01,-1.730538E-01,-3.743800E-03,1.062381E+00,-3.635296E-01,-1.020045E+00,5.378209E-01,4.846814E-01;</div><div>c,19.19,1.000000E+00;</div><div><br></div><div>f,Au,1.216580E+03,4.153440E+02,1.774560E+02,8.571780E+01,4.399640E+01,2.319560E+01,1.234660E+01,6.555400E+00,3.408840E+00,1.674600E+00,7.280770E-01,1.483600E+00,4.861000E-01;</div><div>c,1.11,2.022000E-04,1.856000E-03,1.054690E-02,3.900250E-02,1.064464E-01,2.164026E-01,3.060635E-01,3.171178E-01,2.283507E-01,9.853910E-02,1.787170E-02;</div><div>c,12.12,1.000000E+00;</div><div>c,13.13,1.000000E+00;</div><div><br></div><div>g,Au,1.184700E+00;</div><div>c,1.1,1.000000E+00;</div><div><br></div><div>}</div><div><br></div><div>dkroll=1;</div><div><br></div><div>hf</div><div>
---</div><div><br></div><div>The program stops at the HF step with the error</div><div><br></div><div>1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner</div><div><br></div><div><br></div><div> NUMBER OF ELECTRONS: 40+ 39-</div><div> CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.58E-07 (Energy)</div><div> MAX. NUMBER OF ITERATIONS: 60</div><div> INTERPOLATION TYPE: DIIS</div><div> INTERPOLATION STEPS: 2 (START) 1 (STEP)</div><div> LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN)</div><div><br></div><div><br></div><div><br></div><div><br></div><div> ERROR EXIT</div><div> CURRENT STACK:
MAIN</div><div><br></div><div><br></div><div>It seems the default initial guess doesn't work for Au, so the command</div><div>{hf;start,h0} have to be specified. There is the same problem in the</div><div>calculations of some other 5d atoms except Hg.</div><div><br></div><div>Best regards,</div><div>Wenli</div><div><br></div></div></td></tr></tbody></table>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>http://www.molpro.net/mailman/listinfo/molpro-user<br></blockquote></div><br></div></body></html>