[molpro-user] Error in Spin-Orbit Calculation
Samir Tohme
samstohme at gmail.com
Tue Aug 26 18:28:04 BST 2014
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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