[molpro-user] bugs in the 5d element calculations

Kirk Peterson kipeters at wsu.edu
Thu Nov 17 21:15:27 GMT 2011


Dear Wenli,

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.

regards,

Kirk


On Nov 17, 2011, at 12:53 PM, Zork Zou wrote:

> Dear molpro developers,
> 
> I found the following two problems exist in Molpro 2010 patchlevel 0 ~ 24. Molpro 2009 works well.
> 
> 1) There is no problem in the following calculation of Hg atom.
> 
> ***,
> 
> geometry={hg}
> 
> basis=cc-pVTZ-DK
> 
> dkroll=1;
> 
> hf
> ---
> 
> But if Hg is replaced by Au, there is an error,
> 
>  Recomputing integrals since basis changed
> 
> 
>  Using spherical harmonics
> 
>  Library entry AU     S cc-pVTZ-DK           selected for orbital group  1
>  Library entry AU     P cc-pVTZ-DK           selected for orbital group  1
> 
>  ERROR EXIT
>  CURRENT STACK:      MAIN
> 
> 2) The cc-pVTZ-DK basis functions of Au were taken from
> http://tyr0.chem.wsu.edu/~kipeters/basissets/group11_12basis.html
> and pasted into the above input file explicitly.
> 
> ***,
> 
> memory,1000,m;
> 
> geometry={au}
> 
> basis={
> 
> 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;
> 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;
> 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;
> 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;
> 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;
> 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;
> 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;
> 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;
> 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;
> c,32.32,1.000000E+00;
> 
> 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;
> 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;
> 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;
> 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;
> 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;
> 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;
> 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;
> 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;
> c,28.28,1.000000E+00;
> 
> 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;
> 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;
> 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;
> 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;
> 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;
> 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;
> c,19.19,1.000000E+00;
> 
> 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;
> 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;
> c,12.12,1.000000E+00;
> c,13.13,1.000000E+00;
> 
> g,Au,1.184700E+00;
> c,1.1,1.000000E+00;
> 
> }
> 
> dkroll=1;
> 
> hf
> ---
> 
> The program stops at the HF step with the error
> 
> 1PROGRAM * RHF-SCF (OPEN SHELL)       Authors: W. Meyer, H.-J. Werner
> 
> 
>  NUMBER OF ELECTRONS:      40+   39-
>  CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.58E-07 (Energy)
>  MAX. NUMBER OF ITERATIONS:       60
>  INTERPOLATION TYPE:            DIIS
>  INTERPOLATION STEPS:              2 (START)      1 (STEP)
>  LEVEL SHIFTS:                 -0.30 (CLOSED)  0.00 (OPEN)
> 
> 
> 
> 
>  ERROR EXIT
>  CURRENT STACK:      MAIN
> 
> 
> It seems the default initial guess doesn't work for Au, so the command
> {hf;start,h0} have to be specified. There is the same problem in the
> calculations of some other 5d atoms except Hg.
> 
> Best regards,
> Wenli
> 
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

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