<div dir="ltr">Dear MOLPRO Developers and Users,<div><br></div><div>I am applying a spin-orbit calculation for the Alkali-Ytterbium molecules particularly the RbYb compound. However, I am facing a problem in the CI program which is the following: </div>
<div><br></div><div><div>1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987</div><div><br></div><div><br></div><div> Spin-Orbit Integrals ECPLSX not found</div><div><br></div>
<div> ERROR EXIT</div><div> CURRENT STACK: CIINP CIPRO MAIN</div><div><br></div><div><br></div><div> **********************************************************************************************************************************</div>
<div> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</div><div> 1 22 8.64 600 500 700 960 900 950 970 1000 1100 1400 </div><div> BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T </div>
<div> 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 </div><div> V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER </div>
<div> 1380 1700(1)</div><div> JKOP OPER </div><div> </div><div> 2 14 19.87 700 1000 2100 7100 2101 1 5100 5200 5300 5400 </div>
<div> GEOM BASIS RHF MCSCF RHF MCSCF MRCI MRCI MRCI MRCI </div><div> 6100 6200 6300 6400 </div>
<div> MRCI MRCI MRCI MRCI </div><div> </div><div> PROGRAMS * TOTAL CI CI CI CI CI CI CI CI CI CI</div>
<div> CPU TIMES * 277747.90 0.00 18.02 18.35 18.39 15.45 37.88 50.11 49.96 55.76 9302.55</div><div> REAL TIME * 278161.59 SEC</div><div> DISK USED * 673.69 MB</div><div>
**********************************************************************************************************************************</div></div><div><br></div><div>It seems that the error is in the basis of the Rb and Yb atoms. I have inserted the spin-orbit basis for the two latter atoms, but the error persists! The following are the basis chosen:<br>
</div><div><br></div><div><div>basis={</div><div>! LANL2DZ ECP EMSL Basis Set Exchange Library 7/13/13 5:02 AM</div><div>! Elements References</div><div>! -------- ----------</div>
<div>! H - Ne: T. H. Dunning Jr. and P. J. Hay, in Methods of Electronic Structure</div><div>! Theory, Vol. 2, H. F. Schaefer III, ed., PLENUM PRESS (1977)</div><div>! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).</div>
<div>! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).</div><div>! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).</div><div>! </div><div>!</div><div>! RUBIDIUM (5s,6p) -> [3s,3p]</div><div>! RUBIDIUM (5s,6p) -> [3s,3p]</div>
<div>s, RB , 1.4570000, 0.9400000, 0.2706000, 0.0366000, 0.0155000</div><div>c, 1.3, -1.0617406, 1.1722125, 0.7437008</div><div>c, 1.4, 0.5052174, -0.5718404, -0.6835308, 1.1136477</div><div>c, 5.5, 1</div><div>p, RB , 3.3000000, 0.5985000, 0.2067000, 0.1947000, 0.0318000, 0.0124000</div>
<div>c, 1.3, -0.0729417, 0.6321782, 0.4707426</div><div>c, 4.5, -0.1250552, 1.0438206</div><div>c, 6.6, 1</div><div><br></div><div>! Elements References</div><div>! -------- ----------</div>
<div>! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).</div><div>! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).</div><div>! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).</div><div>
! </div><div>! Effective core Potentials </div><div>! ------------------------- </div><div>ECP, rb, 28, 3 ;</div><div>5; ! f-ul potential </div><div>0,879.5983664,-0.0364362;</div><div>1,142.0188695,-20.8033052;</div><div>
2,40.9346882,-115.4661910;</div><div>2,9.9084802,-42.5061293;</div><div>2,3.1556041,-5.5247889;</div><div>4; ! s-ul potential </div><div>0,70.9807215,2.9747910;</div><div>1,38.6949807,36.1170435;</div><div>2,15.9082035,152.2741068;</div>
<div>2,3.7152659,53.7151906;</div><div>5; ! p-ul potential </div><div>0,93.3058684,4.9551026;</div><div>1,47.1221370,24.2726236;</div><div>2,48.8050640,215.2341411;</div><div>2,14.3784949,151.6687666;</div><div>2,3.0547807,33.8750280;</div>
<div>4; ! d-ul potential </div><div>0,33.0477430,3.0465224;</div><div>1,9.9601880,29.4243624;</div><div>2,3.7403577,33.4431808;</div><div>2,0.8124208,11.1029460;</div><div><br></div><div>ECP,Yb,ECP60MHF</div><div><br></div>
<div>!Effective Core Potentials for spin orbit calculation</div><div>ECP,Yb,60,4,3; </div><div> 1; </div><div> 2, 1.00000000000000, 0.00000000000000; </div><div> 4; </div><div> 2, 9.29926500000000, 333.15106900000001; </div>
<div> 2, 4.50235700000000, -27.46097500000000; </div><div> 2, 2.24999700000000, -1.84075300000000; </div><div> 2, 1.12000000000000, 3.00925900000000; </div><div> 8; </div><div> 2, 7.44315400000000, 100.72952733333334; </div>
<div> 2, 7.44315400000000, 258.62780333333336; </div><div> 2, 3.74225300000000, -29.76952366666667; </div><div> 2, 3.74225300000000, -73.25967866666666; </div><div> 2, 2.37460900000000, 8.01055533333333; </div>
<div> 2, 2.37460900000000, 21.24672800000000; </div><div> 2, 1.18000000000000, 0.07348133333333; </div><div> 2, 1.18000000000000, -0.22957200000000; </div><div> 8; </div><div> 2, 4.75037000000000, 99.11122440000000; </div>
<div> 2, 4.75037000000000, 181.12201560000000; </div><div> 2, 2.37515300000000, -5.40595800000000; </div><div> 2, 2.37515300000000, -8.86254480000000; </div><div> 2, 1.18513300000000, -1.17406884000000; </div>
<div> 2, 1.18513300000000, -1.91775030000000; </div><div> 2, 0.58975800000000, -0.00228124000000; </div><div> 2, 0.58975800000000, -0.00457044000000; </div><div> 2; </div><div> 2, 1.38640000000000, 3.00707571428571; </div>
<div> 2, 1.38640000000000, 4.00943428571429; </div><div> 8; </div><div> 2, 7.44315400000000, -201.45905466666667; </div><div> 2, 7.44315400000000, 258.62780333333336; </div><div> 2, 3.74225300000000, 59.53904733333334; </div>
<div> 2, 3.74225300000000, -73.25967866666666; </div><div> 2, 2.37460900000000, -16.02111066666667; </div><div> 2, 2.37460900000000, 21.24672800000000; </div><div> 2, 1.18000000000000, -0.14696266666667; </div>
<div> 2, 1.18000000000000, -0.22957200000000; </div><div> 8; </div><div> 2, 4.75037000000000, -99.11122440000000; </div><div> 2, 4.75037000000000, 120.74801040000000; </div><div> 2, 2.37515300000000, 5.40595800000000; </div>
<div> 2, 2.37515300000000, -5.90836320000000; </div><div> 2, 1.18513300000000, 1.17406884000000; </div><div> 2, 1.18513300000000, -1.27850020000000; </div><div> 2, 0.58975800000000, 0.00228124000000; </div>
<div> 2, 0.58975800000000, -0.00304696000000; </div><div> 2; </div><div> 2, 1.38640000000000, -2.00471714285714; </div><div> 2, 1.38640000000000, 2.00471714285714; </div><div> </div>
<div>s,Yb,12.222735,8.147737,5.078666,0.734744,0.319998,0.070091,0.027363; </div><div>p,Yb,7.086291,4.723029,1.133605,0.519137,0.227710,0.080626,0.02; </div><div>d,Yb,3.237970,1.377363,0.492827,0.168078,0.058334,0.02;</div>
<div>}</div></div><div><br></div><div>May anyone assist me how to solve this problem?</div><div><br></div><div>Thank you very much in advance.</div><div><br></div><div>Best regards,</div><div>Samir</div><div><br></div></div>