[molpro-user] Error in Spin-Orbit Calculation
Samir Tohme
samstohme at gmail.com
Wed Aug 27 19:51:02 BST 2014
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> 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> 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
> >
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
>
>
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