<div dir="ltr">Dear <span style="font-family:arial,sans-serif;font-size:13px">Professor Peterson,</span><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px">I have used only the basis that I have sent in the first email. Concerning the ECP60MDF SO ECP basis, yes he sent it separately by email. However, I will try the ECP28MDF for the Rb basis with its spin-orbit ECP and I will update you with the results.</span></div>
<div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px">Thank you once again for your valuable suggestions...</span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div><div><span style="font-family:arial,sans-serif;font-size:13px">Regards,</span></div><div><span style="font-family:arial,sans-serif;font-size:13px">Samir</span></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">
On Wed, Aug 27, 2014 at 9:59 PM, Peterson, Kirk <span dir="ltr"><<a href="mailto:kipeters@wsu.edu" target="_blank">kipeters@wsu.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word">
Dear Samir,
<div><br>
</div>
<div>Sorry for the confusion, I was just going on what you had pasted at the bottom of your email, i.e., LANL2DZ for Rb and ECP60MHF for Yb. What ECPs did you actually use that generated the error message you posted? Â Can you post the whole input?</div>
<div><br>
</div>
<div>ECP28MDF is certainly what you want for Rb, but it looks to me that the ECP60MDF from the Koeln site doesn't include any SO terms (note the zero in the line   ECP,Yb,60,4,0 ).  Perhaps he sent you the SO part separately by email?</div>
<div><br>
</div>
<div>regards,</div>
<div><br>
</div>
<div>-Kirk</div><div><div class="h5">
<div><br>
<div>
<div>On Aug 27, 2014, at 11:51 AM, Samir Tohme <<a href="mailto:samstohme@gmail.com" target="_blank">samstohme@gmail.com</a>> wrote:</div>
<br>
<blockquote type="cite">
<div dir="ltr">Dear Professor Peterson,
<div><br>
</div>
<div>Thank you very much for your reply. Actually, I have acquired the spin-orbit basis for the Rb atom from Professor <span style="font-family:arial,helvetica,sans-serif;font-size:13px">Michael</span><span style="font-family:arial,helvetica,sans-serif;font-size:13px"> </span>Dolg.
He gave me this link <a href="http://www.tc.uni-koeln.de/PP/clickpse.en.html" style="font-size:13px;font-family:arial,sans-serif" target="_blank">http://www.tc.uni-koeln.de/PP/<u></u>clickpse.en.html</a> to download the spin-orbit basis from the periodic table.
This spin-orbit basis is the "ECP28MDF" for the Rb atom. As for the Yb atom he also gave this SO basis which is the ECP60MDF. The MDF means that the basis is fully relativistic, isn't it?! Do you think that these basis aren't spin-orbit ECP basis?</div>
<div><br>
</div>
<div>Thank you so much Professor for always answering my questions.</div>
<div><br>
</div>
<div>Regards,</div>
<div>Samir</div>
</div>
<div class="gmail_extra"><br>
<br>
<div class="gmail_quote">On Wed, Aug 27, 2014 at 6:49 PM, Peterson, Kirk <span dir="ltr">
<<a href="mailto:kipeters@wsu.edu" target="_blank">kipeters@wsu.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Samir,<br>
<br>
I think the problem might be that the ECP you've chosen for Rb doesn't have any spin-orbit terms, only scalar relativistic ones. I would recommend trying the ecp28mdf ecp and basis set from the molpro library. Do you realize that the ECP you've chosen for
Yb is non-relativistic? I would recommend ecp28mwb with the corresponding ecp28mwb_ano basis set.<br>
<br>
best regards,<br>
<br>
-Kirk<br>
<div>
<div><br>
On Aug 26, 2014, at 10:28 AM, Samir Tohme <<a href="mailto:samstohme@gmail.com" target="_blank">samstohme@gmail.com</a>> wrote:<br>
<br>
> Dear MOLPRO Developers and Users,<br>
><br>
> 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:<br>
><br>
> 1PROGRAM * CI (Multireference internally contracted CI)Â Â Â Authors: H.-J. Werner, P.J. Knowles, 1987<br>
><br>
><br>
>Â Spin-Orbit Integrals ECPLSX not found<br>
><br>
>Â ERROR EXIT<br>
>Â CURRENT STACK:Â Â Â CIINPÂ CIPROÂ MAIN<br>
><br>
><br>
>Â **********************************************************************************************************************************<br>
>Â DATASETSÂ * FILEÂ Â NRECÂ Â LENGTH (MB)Â Â RECORD NAMES<br>
>Â Â Â Â Â Â Â Â 1Â Â Â 22Â Â Â Â 8.64Â Â Â Â 600Â Â Â 500Â Â Â 700Â Â Â 960Â Â Â 900Â Â Â 950Â Â Â 970Â Â Â 1000Â Â Â 1100Â Â Â 1400<br>
>Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â BASINPÂ Â Â VARÂ Â Â GEOMÂ Â ABASISÂ Â SYMINPÂ Â ZMATÂ Â AOBASISÂ Â BASISÂ Â Â SÂ Â Â Â T<br>
>Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â 1410Â Â Â 1420Â Â Â 1200Â Â Â 1210Â Â Â 1080Â Â Â 1600Â Â Â 129Â Â Â 1650Â Â Â 1300Â Â Â 1700<br>
>Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â VÂ Â Â Â ECPÂ Â Â H0Â Â Â Â H01Â Â Â AOSYMÂ Â Â SMHÂ Â Â P2SÂ Â MOLCASÂ Â ERISÂ Â Â OPER<br>
>Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â 1380Â Â Â 1700(1)<br>
>Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â JKOPÂ Â Â OPER<br>
><br>
>Â Â Â Â Â Â Â Â 2Â Â Â 14Â Â Â Â 19.87Â Â Â Â 700Â Â Â 1000Â Â Â 2100Â Â Â 7100Â Â Â 2101Â Â Â Â 1Â Â Â 5100Â Â Â 5200Â Â Â 5300Â Â Â 5400<br>
>Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â GEOMÂ Â Â BASISÂ Â Â RHFÂ Â Â MCSCFÂ Â Â RHFÂ Â Â MCSCFÂ Â MRCIÂ Â Â MRCIÂ Â Â MRCIÂ Â Â MRCI<br>
>Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â 6100Â Â Â 6200Â Â Â 6300Â Â Â 6400<br>
>Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â MRCIÂ Â Â MRCIÂ Â Â MRCIÂ Â Â MRCI<br>
><br>
>Â PROGRAMSÂ Â *Â Â Â Â TOTALÂ Â Â Â CIÂ Â Â Â CIÂ Â Â Â CIÂ Â Â Â CIÂ Â Â Â CIÂ Â Â Â CIÂ Â Â Â CIÂ Â Â Â CIÂ Â Â Â CIÂ Â Â Â CI<br>
>Â CPU TIMESÂ *Â Â 277747.90Â Â Â 0.00Â Â Â 18.02Â Â Â 18.35Â Â Â 18.39Â Â Â 15.45Â Â Â 37.88Â Â Â 50.11Â Â Â 49.96Â Â Â 55.76Â Â 9302.55<br>
>Â REAL TIMEÂ *Â Â 278161.59 SEC<br>
>Â DISK USEDÂ *Â Â Â Â 673.69 MB<br>
>Â **********************************************************************************************************************************<br>
><br>
> 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>
><br>
> basis={<br>
> ! LANL2DZ ECP EMSL Basis Set Exchange Library  7/13/13 5:02 AM<br>
> ! Elements               References<br>
> ! --------Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â ----------<br>
> ! HÂ - Ne: T. H. Dunning Jr. and P. J. Hay, in Methods of Electronic Structure<br>
> ! Theory, Vol. 2, H. F. Schaefer III, ed., PLENUM PRESS (1977)<br>
> ! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).<br>
> ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).<br>
> ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).<br>
> !<br>
> !<br>
> ! RUBIDIUMÂ Â Â Â (5s,6p) -> [3s,3p]<br>
> ! RUBIDIUMÂ Â Â Â (5s,6p) -> [3s,3p]<br>
> s, RB , 1.4570000, 0.9400000, 0.2706000, 0.0366000, 0.0155000<br>
> c, 1.3, -1.0617406, 1.1722125, 0.7437008<br>
> c, 1.4, 0.5052174, -0.5718404, -0.6835308, 1.1136477<br>
> c, 5.5, 1<br>
> p, RB , 3.3000000, 0.5985000, 0.2067000, 0.1947000, 0.0318000, 0.0124000<br>
> c, 1.3, -0.0729417, 0.6321782, 0.4707426<br>
> c, 4.5, -0.1250552, 1.0438206<br>
> c, 6.6, 1<br>
><br>
> ! Elements               References<br>
> ! --------Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â ----------<br>
> ! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).<br>
> ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).<br>
> ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).<br>
> !<br>
> ! Effective core Potentials<br>
> ! -------------------------<br>
> ECP, rb, 28, 3 ;<br>
> 5; ! f-ul potential<br>
> 0,879.5983664,-0.0364362;<br>
> 1,142.0188695,-20.8033052;<br>
> 2,40.9346882,-115.4661910;<br>
> 2,9.9084802,-42.5061293;<br>
> 2,3.1556041,-5.5247889;<br>
> 4; ! s-ul potential<br>
> 0,70.9807215,2.9747910;<br>
> 1,38.6949807,36.1170435;<br>
> 2,15.9082035,152.2741068;<br>
> 2,3.7152659,53.7151906;<br>
> 5; ! p-ul potential<br>
> 0,93.3058684,4.9551026;<br>
> 1,47.1221370,24.2726236;<br>
> 2,48.8050640,<a href="tel:215.2341411" value="+12152341411" target="_blank">215.2341411</a>;<br>
> 2,14.3784949,151.6687666;<br>
> 2,3.0547807,33.8750280;<br>
> 4; ! d-ul potential<br>
> 0,33.0477430,3.0465224;<br>
> 1,9.9601880,29.4243624;<br>
> 2,3.7403577,33.4431808;<br>
> 2,0.8124208,11.1029460;<br>
><br>
> ECP,Yb,ECP60MHF<br>
><br>
> !Effective Core Potentials for spin orbit calculation<br>
> ECP,Yb,60,4,3;<br>
>Â Â Â Â 1;<br>
>    2,  1.00000000000000,  0.00000000000000;<br>
>Â Â Â Â 4;<br>
>    2,  9.29926500000000, 333.15106900000001;<br>
>    2,  4.50235700000000, -27.46097500000000;<br>
>    2,  2.24999700000000,  -1.84075300000000;<br>
>    2,  1.12000000000000,  3.00925900000000;<br>
>Â Â Â Â 8;<br>
>    2,  7.44315400000000, 100.72952733333334;<br>
>    2,  7.44315400000000, 258.62780333333336;<br>
>    2,  3.74225300000000, -29.76952366666667;<br>
>    2,  3.74225300000000, -73.25967866666666;<br>
>    2,  2.37460900000000,  8.01055533333333;<br>
>    2,  2.37460900000000,  21.24672800000000;<br>
>    2,  1.18000000000000,  0.07348133333333;<br>
>    2,  1.18000000000000,  -0.22957200000000;<br>
>Â Â Â Â 8;<br>
>    2,  4.75037000000000,  99.11122440000000;<br>
>    2,  4.75037000000000, 181.12201560000000;<br>
>    2,  2.37515300000000,  -5.40595800000000;<br>
>    2,  2.37515300000000,  -8.86254480000000;<br>
>    2,  1.18513300000000,  -1.17406884000000;<br>
>    2,  1.18513300000000,  -1.91775030000000;<br>
>    2,  0.58975800000000,  -0.00228124000000;<br>
>    2,  0.58975800000000,  -0.00457044000000;<br>
>Â Â Â Â 2;<br>
>    2,  1.38640000000000,  3.00707571428571;<br>
>    2,  1.38640000000000,  4.00943428571429;<br>
>Â Â Â Â 8;<br>
>    2,  7.44315400000000, -201.45905466666667;<br>
>    2,  7.44315400000000, 258.62780333333336;<br>
>    2,  3.74225300000000,  59.53904733333334;<br>
>    2,  3.74225300000000, -73.25967866666666;<br>
>    2,  2.37460900000000, -16.02111066666667;<br>
>    2,  2.37460900000000,  21.24672800000000;<br>
>    2,  1.18000000000000,  -0.14696266666667;<br>
>    2,  1.18000000000000,  -0.22957200000000;<br>
>Â Â Â Â 8;<br>
>    2,  4.75037000000000, -99.11122440000000;<br>
>    2,  4.75037000000000, 120.74801040000000;<br>
>    2,  2.37515300000000,  5.40595800000000;<br>
>    2,  2.37515300000000,  -5.90836320000000;<br>
>    2,  1.18513300000000,  1.17406884000000;<br>
>    2,  1.18513300000000,  -1.27850020000000;<br>
>    2,  0.58975800000000,  0.00228124000000;<br>
>    2,  0.58975800000000,  -0.00304696000000;<br>
>Â Â Â Â 2;<br>
>    2,  1.38640000000000,  -2.00471714285714;<br>
>    2,  1.38640000000000,  2.00471714285714;<br>
><br>
> s,Yb,12.222735,8.147737,5.078666,0.734744,0.319998,0.070091,0.027363;<br>
> p,Yb,7.086291,4.723029,1.133605,0.519137,0.227710,0.080626,0.02;<br>
> d,Yb,3.237970,1.377363,0.492827,0.168078,0.058334,0.02;<br>
> }<br>
><br>
> May anyone assist me how to solve this problem?<br>
><br>
> Thank you very much in advance.<br>
><br>
> Best regards,<br>
> Samir<br>
><br>
</div>
</div>
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