[molpro-user] Error in Spin-Orbit Calculation
Peterson, Kirk
kipeters at wsu.edu
Wed Aug 27 16:49:30 BST 2014
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
>
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