Dear Molpro Users and Developers,
I am applying the spin-orbit calculation for an open-shell system (BaF
molecule) using MRCI method. The result in the output file always shows a
degeneracy between two states which are always having the same value
instead of splitting (table in the last output file)! In other words, the
two states are not splitting they are giving the same results! I tried the
same calculation for another molecule (LiYb molecule) the same result
persist. Kindly, find in the attachment the output and input file of the
spin-orbit calculation of the BaF molecule. May you please tell me if there
anything missing in the input, or if this is normal in the output results?
I really appreciate any advice, and thank you very much for your time and
consideration...
Best regards,
Samir
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SETTING ESO_1(1) = -124.12128635 AU
SETTING ESO_2(1) = -124.12128635 AU
SETTING ESO_3(1) = -124.06142686 AU
SETTING ESO_4(1) = -124.06142686 AU
SETTING ESO_5(1) = -124.05802001 AU
SETTING ESO_6(1) = -124.05802001 AU
SETTING ESO_7(1) = -123.98458703 AU
SETTING ESO_8(1) = -123.98458703 AU
SETTING ESO_9(1) = -123.94962707 AU
SETTING ESO_10(1) = -123.94962707 AU
SETTING ESO_11(1) = -123.88718091 AU
SETTING ESO_12(1) = -123.88718091 AU
SETTING ESO_13(1) = -123.88669083 AU
SETTING ESO_14(1) = -123.88669083 AU
SETTING ESO_15(1) = -123.86954010 AU
SETTING ESO_16(1) = -123.86954010 AU
SETTING ESO_17(1) = -123.86328056 AU
SETTING ESO_18(1) = -123.86328056 AU
SETTING ESO_19(1) = -123.86029719 AU
SETTING ESO_20(1) = -123.86029719 AU
SETTING DSO_1(1) = -0.75148119 AU
SETTING DSO_2(1) = -0.75148119 AU
SETTING DSO_3(1) = -2.43560511 AU
SETTING DSO_4(1) = -2.43560511 AU
SETTING DSO_5(1) = -0.80497111 AU
SETTING DSO_6(1) = -0.80497111 AU
SETTING DSO_7(1) = -3.09692717 AU
SETTING DSO_8(1) = -3.09692717 AU
SETTING DSO_9(1) = -1.97798618 AU
SETTING DSO_10(1) = -1.97798618 AU
SETTING DSO_11(1) = 1.34709495 AU
SETTING DSO_12(1) = 1.34709495 AU
SETTING DSO_13(1) = 1.14249622 AU
SETTING DSO_14(1) = 1.14249622 AU
SETTING DSO_15(1) = 0.50242152 AU
SETTING DSO_16(1) = 0.50242152 AU
SETTING DSO_17(1) = 0.86625314 AU
SETTING DSO_18(1) = 0.86625314 AU
SETTING DSO_19(1) = 0.41635493 AU
SETTING DSO_20(1) = 0.41635493 AU
DIST ESO_1 DSO_1
2.18 -124.121286345715 -0.75148119
DIST ESO_2 DSO_2
2.18 -124.121286345715 -0.75148119
DIST ESO_3 DSO_3
2.18 -124.061426860904 -2.43560511
DIST ESO_4 DSO_4
2.18 -124.061426860904 -2.43560511
DIST ESO_5 DSO_5
2.18 -124.058020006878 -0.80497111
DIST ESO_6 DSO_6
2.18 -124.058020006878 -0.80497111
DIST ESO_7 DSO_7
2.18 -123.984587030815 -3.09692717
DIST ESO_8 DSO_8
2.18 -123.984587030815 -3.09692717
DIST ESO_9 DSO_9
2.18 -123.949627070949 -1.97798618
DIST ESO_10 DSO_10
2.18 -123.949627070949 -1.97798618
DIST ESO_11 DSO_11
2.18 -123.887180906619 1.34709495
DIST ESO_12 DSO_12
2.18 -123.887180906619 1.34709495
DIST ESO_13 DSO_13
2.18 -123.886690827490 1.14249622
DIST ESO_14 DSO_14
2.18 -123.886690827490 1.14249622
DIST ESO_15 DSO_15
2.18 -123.869540104468 0.50242152
DIST ESO_16 DSO_16
2.18 -123.869540104468 0.50242152
DIST ESO_17 DSO_17
2.18 -123.863280560587 0.86625314
DIST ESO_18 DSO_18
2.18 -123.863280560587 0.86625314
DIST ESO_19 DSO_19
2.18 -123.860297191288 0.41635493
DIST ESO_20 DSO_20
2.18 -123.860297191288 0.41635493
*** FINAL RESULT
DIST ESO_1 DSO_1
2.18 -124.121286345715 -0.75148119
DIST ESO_2 DSO_2
2.18 -124.121286345715 -0.75148119
DIST ESO_3 DSO_3
2.18 -124.061426860904 -2.43560511
DIST ESO_4 DSO_4
2.18 -124.061426860904 -2.43560511
DIST ESO_5 DSO_5
2.18 -124.058020006878 -0.80497111
DIST ESO_6 DSO_6
2.18 -124.058020006878 -0.80497111
DIST ESO_7 DSO_7
2.18 -123.984587030815 -3.09692717
DIST ESO_8 DSO_8
2.18 -123.984587030815 -3.09692717
DIST ESO_9 DSO_9
2.18 -123.949627070949 -1.97798618
DIST ESO_10 DSO_10
2.18 -123.949627070949 -1.97798618
DIST ESO_11 DSO_11
2.18 -123.887180906619 1.34709495
DIST ESO_12 DSO_12
2.18 -123.887180906619 1.34709495
DIST ESO_13 DSO_13
2.18 -123.886690827490 1.14249622
DIST ESO_14 DSO_14
2.18 -123.886690827490 1.14249622
DIST ESO_15 DSO_15
2.18 -123.869540104468 0.50242152
DIST ESO_16 DSO_16
2.18 -123.869540104468 0.50242152
DIST ESO_17 DSO_17
2.18 -123.863280560587 0.86625314
DIST ESO_18 DSO_18
2.18 -123.863280560587 0.86625314
DIST ESO_19 DSO_19
2.18 -123.860297191288 0.41635493
DIST ESO_20 DSO_20
2.18 -123.860297191288 0.41635493
Dump information in style MOLDEN to mrci_so_baf_doublet_sym1.molden
Molecular orbitals read from record 1.2 Type=MCSCF/NATURAL (state averaged)
Occupation numbers read from record 1.2 Type=MCSCF/NATURAL (state averaged)
Orbital energies read from record 1.2 Type=MCSCF/NATURAL (state averaged)
Redundancy group numbers read from rec 1.2 Type=MCSCF/NATURAL (state averaged)
DUMP ORBITAL 1.1 AS ORBITAL 1 occ= 2.0000 eig= -26.3511 GROUP= 102
DUMP ORBITAL 2.1 AS ORBITAL 2 occ= 2.0000 eig= -1.6849 GROUP= 102
DUMP ORBITAL 3.1 AS ORBITAL 3 occ= 2.0000 eig= -1.5536 GROUP= 102
DUMP ORBITAL 4.1 AS ORBITAL 4 occ= 2.0000 eig= -0.9328 GROUP= 102
DUMP ORBITAL 5.1 AS ORBITAL 5 occ= 2.0000 eig= -0.7254 GROUP= 102
DUMP ORBITAL 6.1 AS ORBITAL 6 occ= 0.5970 eig= -0.0458 GROUP= 103
DUMP ORBITAL 8.1 AS ORBITAL 7 occ= 0.1499 eig= 0.0335 GROUP= 103
DUMP ORBITAL 9.1 AS ORBITAL 8 occ= 0.0477 eig= 0.0998 GROUP= 103
DUMP ORBITAL 10.1 AS ORBITAL 9 occ= 0.0169 eig= 0.1520 GROUP= 103
DUMP ORBITAL 11.1 AS ORBITAL 10 occ= 0.0024 eig= 0.2069 GROUP= 103
DUMP ORBITAL 7.1 AS ORBITAL 11 occ= 0.1975 eig= 0.0584 GROUP= 203
DUMP ORBITAL 1.3 AS ORBITAL 12 occ= 2.0000 eig= -0.8735 GROUP= 2
DUMP ORBITAL 1.2 AS ORBITAL 13 occ= 2.0000 eig= -0.8735 GROUP= 2
DUMP ORBITAL 2.3 AS ORBITAL 14 occ= 1.5684 eig= -0.6380 GROUP= 3
DUMP ORBITAL 2.2 AS ORBITAL 15 occ= 1.5684 eig= -0.6380 GROUP= 3
DUMP ORBITAL 1.4 AS ORBITAL 16 occ= 0.1991 eig= 0.0583 GROUP= 3
DUMP ORBITAL 3.3 AS ORBITAL 17 occ= 0.1792 eig= 0.0289 GROUP= 3
DUMP ORBITAL 3.2 AS ORBITAL 18 occ= 0.1792 eig= 0.0289 GROUP= 3
DUMP ORBITAL 4.2 AS ORBITAL 19 occ= 0.1285 eig= 0.0885 GROUP= 3
DUMP ORBITAL 4.3 AS ORBITAL 20 occ= 0.1285 eig= 0.0885 GROUP= 3
DUMP ORBITAL 5.3 AS ORBITAL 21 occ= 0.0186 eig= 0.1441 GROUP= 3
DUMP ORBITAL 5.2 AS ORBITAL 22 occ= 0.0186 eig= 0.1441 GROUP= 3
Total charge: 19.000000
**********************************************************************************************************************************
CI CI MULTI HF-SCF MULTI HF-SCF
-123.83518867 -123.86004111 -123.81303274 -124.08926421 -123.80877973 -124.08932932
**********************************************************************************************************************************
Variable memory released
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!Symmetry 1 - Doublet States
ci,nocheck,
Maxiter,50,500;
occ,11,5,5,1;
closed,5,1,1,0;
core,5,1,1,0;
wf,19,1,1;state,10;option,nstati=11;option,maxiti=800;
D_e_sym1_1(i)= energd(1)
D_e_sym1_2(i)= energd(2)
D_e_sym1_3(i)= energd(3)
D_e_sym1_4(i)= energd(4)
D_e_sym1_5(i)= energd(5)
D_e_sym1_6(i)= energd(6)
D_e_sym1_7(i)= energd(7)
D_e_sym1_8(i)= energd(8)
D_e_sym1_9(i)= energd(9)
D_e_sym1_10(i)= energd(10)
E1=D_e_sym1_1(i)
E2=D_e_sym1_2(i)
E3=D_e_sym1_3(i)
E4=D_e_sym1_4(i)
E5=D_e_sym1_5(i)
E6=D_e_sym1_6(i)
E7=D_e_sym1_7(i)
E8=D_e_sym1_8(i)
E9=D_e_sym1_9(i)
E10=D_e_sym1_10(i)
D_d_sym1_1(i)= DMZ(1)
D_d_sym1_2(i)= DMZ(2)
D_d_sym1_3(i)= DMZ(3)
D_d_sym1_4(i)= DMZ(4)
D_d_sym1_5(i)= DMZ(5)
D_d_sym1_6(i)= DMZ(6)
D_d_sym1_7(i)= DMZ(7)
D_d_sym1_8(i)= DMZ(8)
D_d_sym1_9(i)= DMZ(9)
D_d_sym1_10(i)= DMZ(10)
table,dist,D_Lz_1_1,D_e_sym1_1,D_d_sym1_1
DIGITS,,8
table,dist,D_Lz_1_2,D_e_sym1_2,D_d_sym1_2
DIGITS,,8
table,dist,D_Lz_1_3,D_e_sym1_3,D_d_sym1_3
DIGITS,,8
table,dist,D_Lz_1_4,D_e_sym1_4,D_d_sym1_4
DIGITS,,8
table,dist,D_Lz_1_5,D_e_sym1_5,D_d_sym1_5
DIGITS,,8
table,dist,D_Lz_1_6,D_e_sym1_6,D_d_sym1_6
DIGITS,,8
table,dist,D_Lz_1_7,D_e_sym1_7,D_d_sym1_7
DIGITS,,8
table,dist,D_Lz_1_8,D_e_sym1_8,D_d_sym1_8
DIGITS,,8
table,dist,D_Lz_1_9,D_e_sym1_9,D_d_sym1_9
DIGITS,,8
table,dist,D_Lz_1_10,D_e_sym1_10,D_d_sym1_10
DIGITS,,8
!Ci Without Excitation
ci,
Maxiter,50,500;
occ,11,5,5,1;
closed,5,1,1,0;
core,5,1,1,0;
wf,19,1,1;state,10;option,nstati=11;option,maxiti=800;noexc;save,5100.2;
hlsdiag=[E1,E2,E3,E4,E5,E6,E7,E8,E9,E10]
ci;options,hlstrans=0;print,HLS=1,VLS=1;hlsmat,ecp,5100.2;
eso_1(i) = energy(1)
eso_2(i) = energy(2)
eso_3(i) = energy(3)
eso_4(i) = energy(4)
eso_5(i) = energy(5)
eso_6(i) = energy(6)
eso_7(i) = energy(7)
eso_8(i) = energy(8)
eso_9(i) = energy(9)
eso_10(i) = energy(10)
eso_11(i) = energy(11)
eso_12(i) = energy(12)
eso_13(i) = energy(13)
eso_14(i) = energy(14)
eso_15(i) = energy(15)
eso_16(i) = energy(16)
eso_17(i) = energy(17)
eso_18(i) = energy(18)
eso_19(i) = energy(19)
eso_20(i) = energy(20)
dso_1(i) = DMZ(1)
dso_2(i) = DMZ(2)
dso_3(i) = DMZ(3)
dso_4(i) = DMZ(4)
dso_5(i) = DMZ(5)
dso_6(i) = DMZ(6)
dso_7(i) = DMZ(7)
dso_8(i) = DMZ(8)
dso_9(i) = DMZ(9)
dso_10(i) = DMZ(10)
dso_11(i) = DMZ(11)
dso_12(i) = DMZ(12)
dso_13(i) = DMZ(13)
dso_14(i) = DMZ(14)
dso_15(i) = DMZ(15)
dso_16(i) = DMZ(16)
dso_17(i) = DMZ(17)
dso_18(i) = DMZ(18)
dso_19(i) = DMZ(19)
dso_20(i) = DMZ(20)
table,dist,eso_1,dso_1
DIGITS,,12
table,dist,eso_2,dso_2
DIGITS,,12
table,dist,eso_3,dso_3
DIGITS,,12
table,dist,eso_4,dso_4
DIGITS,,12
table,dist,eso_5,dso_5
DIGITS,,12
table,dist,eso_6,dso_6
DIGITS,,12
table,dist,eso_7,dso_7
DIGITS,,12
table,dist,eso_8,dso_8
DIGITS,,12
table,dist,eso_9,dso_9
DIGITS,,12
table,dist,eso_10,dso_10
DIGITS,,12
table,dist,eso_11,dso_11
DIGITS,,12
table,dist,eso_12,dso_12
DIGITS,,12
table,dist,eso_13,dso_13
DIGITS,,12
table,dist,eso_14,dso_14
DIGITS,,12
table,dist,eso_15,dso_15
DIGITS,,12
table,dist,eso_16,dso_16
DIGITS,,12
table,dist,eso_17,dso_17
DIGITS,,12
table,dist,eso_18,dso_18
DIGITS,,12
table,dist,eso_19,dso_19
DIGITS,,12
table,dist,eso_20,dso_20
DIGITS,,12
enddo
!==================================================
text,FINAL RESULT
table,dist,eso_1,dso_1
DIGITS,,12
table,dist,eso_2,dso_2
DIGITS,,12
table,dist,eso_3,dso_3
DIGITS,,12
table,dist,eso_4,dso_4
DIGITS,,12
table,dist,eso_5,dso_5
DIGITS,,12
table,dist,eso_6,dso_6
DIGITS,,12
table,dist,eso_7,dso_7
DIGITS,,12
table,dist,eso_8,dso_8
DIGITS,,12
table,dist,eso_9,dso_9
DIGITS,,12
table,dist,eso_10,dso_10
DIGITS,,12
table,dist,eso_11,dso_11
DIGITS,,12
table,dist,eso_12,dso_12
DIGITS,,12
table,dist,eso_13,dso_13
DIGITS,,12
table,dist,eso_14,dso_14
DIGITS,,12
table,dist,eso_15,dso_15
DIGITS,,12
table,dist,eso_16,dso_16
DIGITS,,12
table,dist,eso_17,dso_17
DIGITS,,12
table,dist,eso_18,dso_18
DIGITS,,12
table,dist,eso_19,dso_19
DIGITS,,12
table,dist,eso_20,dso_20
DIGITS,,12
put,molden,MRCI_SO_BaF_Doublet_SYM1.molden