[molpro-user] Error in Spin-Orbit Calculation
Peterson, Kirk
kipeters at wsu.edu
Wed Aug 27 19:59:07 BST 2014
Dear Samir,
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? Can you post the whole input?
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?
regards,
-Kirk
On Aug 27, 2014, at 11:51 AM, Samir Tohme <samstohme at gmail.com<mailto:samstohme at gmail.com>> wrote:
Dear Professor Peterson,
Thank you very much for your reply. Actually, I have acquired the spin-orbit basis for the Rb atom from Professor Michael Dolg. He gave me this link http://www.tc.uni-koeln.de/PP/clickpse.en.html 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?
Thank you so much Professor for always answering my questions.
Regards,
Samir
On Wed, Aug 27, 2014 at 6:49 PM, Peterson, Kirk <kipeters at wsu.edu<mailto:kipeters at wsu.edu>> wrote:
Dear Samir,
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.
best regards,
-Kirk
On Aug 26, 2014, at 10:28 AM, Samir Tohme <samstohme at gmail.com<mailto:samstohme at gmail.com>> wrote:
> Dear MOLPRO Developers and Users,
>
> 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:
>
> 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
>
>
> Spin-Orbit Integrals ECPLSX not found
>
> ERROR EXIT
> CURRENT STACK: CIINP CIPRO MAIN
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 22 8.64 600 500 700 960 900 950 970 1000 1100 1400
> BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
> 1410 1420 1200 1210 1080 1600 129 1650 1300 1700
> V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
> 1380 1700(1)
> JKOP OPER
>
> 2 14 19.87 700 1000 2100 7100 2101 1 5100 5200 5300 5400
> GEOM BASIS RHF MCSCF RHF MCSCF MRCI MRCI MRCI MRCI
> 6100 6200 6300 6400
> MRCI MRCI MRCI MRCI
>
> PROGRAMS * TOTAL CI CI CI CI CI CI CI CI CI CI
> CPU TIMES * 277747.90 0.00 18.02 18.35 18.39 15.45 37.88 50.11 49.96 55.76 9302.55
> REAL TIME * 278161.59 SEC
> DISK USED * 673.69 MB
> **********************************************************************************************************************************
>
> 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:
>
> basis={
> ! LANL2DZ ECP EMSL Basis Set Exchange Library 7/13/13 5:02 AM
> ! Elements References
> ! -------- ----------
> ! H - Ne: T. H. Dunning Jr. and P. J. Hay, in Methods of Electronic Structure
> ! Theory, Vol. 2, H. F. Schaefer III, ed., PLENUM PRESS (1977)
> ! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
> ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
> ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
> !
> !
> ! RUBIDIUM (5s,6p) -> [3s,3p]
> ! RUBIDIUM (5s,6p) -> [3s,3p]
> s, RB , 1.4570000, 0.9400000, 0.2706000, 0.0366000, 0.0155000
> c, 1.3, -1.0617406, 1.1722125, 0.7437008
> c, 1.4, 0.5052174, -0.5718404, -0.6835308, 1.1136477
> c, 5.5, 1
> p, RB , 3.3000000, 0.5985000, 0.2067000, 0.1947000, 0.0318000, 0.0124000
> c, 1.3, -0.0729417, 0.6321782, 0.4707426
> c, 4.5, -0.1250552, 1.0438206
> c, 6.6, 1
>
> ! Elements References
> ! -------- ----------
> ! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
> ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
> ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
> !
> ! Effective core Potentials
> ! -------------------------
> ECP, rb, 28, 3 ;
> 5; ! f-ul potential
> 0,879.5983664,-0.0364362;
> 1,142.0188695,-20.8033052;
> 2,40.9346882,-115.4661910;
> 2,9.9084802,-42.5061293;
> 2,3.1556041,-5.5247889;
> 4; ! s-ul potential
> 0,70.9807215,2.9747910;
> 1,38.6949807,36.1170435;
> 2,15.9082035,152.2741068;
> 2,3.7152659,53.7151906;
> 5; ! p-ul potential
> 0,93.3058684,4.9551026;
> 1,47.1221370,24.2726236;
> 2,48.8050640,215.2341411;
> 2,14.3784949,151.6687666;
> 2,3.0547807,33.8750280;
> 4; ! d-ul potential
> 0,33.0477430,3.0465224;
> 1,9.9601880,29.4243624;
> 2,3.7403577,33.4431808;
> 2,0.8124208,11.1029460;
>
> ECP,Yb,ECP60MHF
>
> !Effective Core Potentials for spin orbit calculation
> ECP,Yb,60,4,3;
> 1;
> 2, 1.00000000000000, 0.00000000000000;
> 4;
> 2, 9.29926500000000, 333.15106900000001;
> 2, 4.50235700000000, -27.46097500000000;
> 2, 2.24999700000000, -1.84075300000000;
> 2, 1.12000000000000, 3.00925900000000;
> 8;
> 2, 7.44315400000000, 100.72952733333334;
> 2, 7.44315400000000, 258.62780333333336;
> 2, 3.74225300000000, -29.76952366666667;
> 2, 3.74225300000000, -73.25967866666666;
> 2, 2.37460900000000, 8.01055533333333;
> 2, 2.37460900000000, 21.24672800000000;
> 2, 1.18000000000000, 0.07348133333333;
> 2, 1.18000000000000, -0.22957200000000;
> 8;
> 2, 4.75037000000000, 99.11122440000000;
> 2, 4.75037000000000, 181.12201560000000;
> 2, 2.37515300000000, -5.40595800000000;
> 2, 2.37515300000000, -8.86254480000000;
> 2, 1.18513300000000, -1.17406884000000;
> 2, 1.18513300000000, -1.91775030000000;
> 2, 0.58975800000000, -0.00228124000000;
> 2, 0.58975800000000, -0.00457044000000;
> 2;
> 2, 1.38640000000000, 3.00707571428571;
> 2, 1.38640000000000, 4.00943428571429;
> 8;
> 2, 7.44315400000000, -201.45905466666667;
> 2, 7.44315400000000, 258.62780333333336;
> 2, 3.74225300000000, 59.53904733333334;
> 2, 3.74225300000000, -73.25967866666666;
> 2, 2.37460900000000, -16.02111066666667;
> 2, 2.37460900000000, 21.24672800000000;
> 2, 1.18000000000000, -0.14696266666667;
> 2, 1.18000000000000, -0.22957200000000;
> 8;
> 2, 4.75037000000000, -99.11122440000000;
> 2, 4.75037000000000, 120.74801040000000;
> 2, 2.37515300000000, 5.40595800000000;
> 2, 2.37515300000000, -5.90836320000000;
> 2, 1.18513300000000, 1.17406884000000;
> 2, 1.18513300000000, -1.27850020000000;
> 2, 0.58975800000000, 0.00228124000000;
> 2, 0.58975800000000, -0.00304696000000;
> 2;
> 2, 1.38640000000000, -2.00471714285714;
> 2, 1.38640000000000, 2.00471714285714;
>
> s,Yb,12.222735,8.147737,5.078666,0.734744,0.319998,0.070091,0.027363;
> p,Yb,7.086291,4.723029,1.133605,0.519137,0.227710,0.080626,0.02;
> d,Yb,3.237970,1.377363,0.492827,0.168078,0.058334,0.02;
> }
>
> May anyone assist me how to solve this problem?
>
> Thank you very much in advance.
>
> Best regards,
> Samir
>
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