Hello.
I proceeded RAS-2SF calculations for 3 fragments. However, the printed excited states are almost CR configurations or ME(TT) configurations. In my thought, it might be caused by some wrong options but I cannot figure out what it is. Can you check my input file and give me some advice for solving this problem?
$molecule
0 1
C -12.44014 4.51919 0.01941
C -13.74470 2.46635 -1.86996
C -14.02972 2.14943 1.18360
H -11.77214 4.86222 -0.77902
H -11.93188 4.68084 0.97670
H -13.33606 5.15212 0.00239
H -13.09472 2.78039 -2.69436
H -14.66662 3.05847 -1.92290
H -14.00911 1.41548 -2.03298
H -14.29887 1.09238 1.07697
H -14.95808 2.73379 1.18738
H -13.54768 2.27636 2.15941
C -4.41578 -2.45666 0.10817
C -5.46408 -1.85018 0.07071
C -6.68010 -1.12519 0.02462
C -6.64579 0.27469 -0.18785
C -7.88074 1.01714 -0.23727
C -9.11134 0.33991 -0.07341
C -9.14539 -1.05750 0.13969
C -7.91191 -1.80239 0.18947
C -7.96858 -3.19408 0.40287
C -9.16787 -3.85835 0.56418
C -10.40188 -3.11346 0.51392
C -10.36229 -1.74976 0.30579
C -9.22997 -5.27521 0.78226
C -11.63889 -3.82103 0.68273
C -11.65028 -5.16252 0.88623
C -10.42280 -5.90331 0.93707
C -5.43080 0.96908 -0.35206
C -5.39275 2.33337 -0.55868
C -6.62786 3.07601 -0.60885
C -7.82609 2.41016 -0.44933
C -4.15672 3.04253 -0.72568
C -4.14775 4.38439 -0.92756
C -5.37628 5.12349 -0.97813
C -6.56825 4.49352 -0.82494
C -10.32739 1.07597 -0.12149
C -11.36084 1.71390 -0.16316
H -7.04046 -3.75512 0.44122
H -11.28968 -1.18772 0.26717
H -8.29650 -5.82964 0.82018
H -12.56354 -3.25229 0.64226
H -12.59135 -5.68869 1.01294
H -10.45873 -6.97579 1.10150
H -4.50027 0.41247 -0.31319
H -8.75582 2.96838 -0.48719
H -3.23106 2.47537 -0.68566
H -3.20738 4.91203 -1.05344
H -5.34175 6.19623 -1.14114
H -7.50286 5.04600 -0.86247
Si -12.90138 2.71200 -0.20917
S -1.69829 -2.24687 -0.17478
C -3.17536 -3.11833 0.13858
C -2.91481 -4.44337 0.39279
H -3.69883 -5.15699 0.61428
C -0.74016 -3.67645 0.06082
C -1.53689 -4.75562 0.35297
H -1.13013 -5.73904 0.55647
C 0.70350 -3.68071 -0.06721
S 1.67058 -2.25807 0.17388
C 3.14216 -3.13760 -0.14274
C 2.87335 -4.46000 -0.40197
C 1.49349 -4.76375 -0.36334
H 3.65289 -5.17766 -0.62623
H 1.08057 -5.74382 -0.57062
H 13.40852 2.18522 2.64446
C 5.43868 -1.88390 -0.06981
C 4.38662 -2.48365 -0.10982
C 10.32050 1.01031 0.13751
C 11.36642 1.62756 0.17987
Si 12.95176 2.55319 0.22065
C 12.78603 4.07404 -0.87006
C 13.31954 3.06075 1.99158
C 14.31201 1.43080 -0.42782
C 6.65886 -1.16616 -0.02018
C 9.09818 0.28489 0.08592
C 9.12492 -1.11322 -0.12506
C 7.88731 -1.85093 -0.17874
C 6.63195 0.23423 0.18984
C 7.87106 0.96943 0.24366
C 5.42042 0.93616 0.34743
C 5.38963 2.30093 0.55197
C 6.62894 3.03627 0.60707
C 7.82378 2.36292 0.45384
C 4.15705 3.01766 0.71205
C 6.57661 4.45436 0.82124
C 5.38769 5.09160 0.96787
C 4.15503 4.35979 0.91220
C 7.93659 -3.24332 -0.38941
C 9.13256 -3.91500 -0.54452
C 10.37068 -3.17727 -0.49063
C 10.33841 -1.81298 -0.28510
C 11.60428 -3.89226 -0.65304
C 11.60870 -5.23419 -0.85389
C 10.37714 -5.96792 -0.90826
C 9.18733 -5.33263 -0.75959
H 12.55324 3.79571 -1.90398
H 13.71946 4.65024 -0.87755
H 11.98745 4.73373 -0.51207
H 12.52679 3.70076 2.39511
H 14.26267 3.61873 2.04444
H 15.27481 1.95629 -0.43748
H 14.09928 1.09933 -1.45047
H 14.42240 0.53918 0.19993
H 4.48675 0.38510 0.30493
H 8.75692 2.91513 0.49534
H 3.22826 2.45593 0.66823
H 3.21721 4.89315 1.03284
H 7.00530 -3.79889 -0.43057
H 11.26915 -1.25670 -0.24380
H 12.53198 -3.32867 -0.60993
H 12.54721 -5.76605 -0.97578
H 10.40749 -7.04092 -1.07041
H 8.25086 -5.88179 -0.80022
H 7.51419 5.00146 0.86281
H 5.35879 6.16472 1.12947
$end
$rem
JOBTYPE = SP
EXCHANGE = HF
BASIS = 6-31G*
UNRESTRICTED = FALSE
SYM_IGNORE = TRUE
SYMMETRY = FALSE
SCF_ALGORITHM = DIIS
MAX_SCF_CYCLES = 512
SCF_CONVERGENCE = 8
THRESH = 14
MEM_TOTAL = 24000
MEM_STATIC = 4000
$end
@@@
$molecule
0 5
read
$end
$rem
JOBTYPE = SP
EXCHANGE = HF
CORRELATION = RASCI
BASIS = 6-31G*
UNRESTRICTED = FALSE
SCF_ALGORITHM = DIIS
MAX_SCF_CYCLES = 512
SCF_CONVERGENCE = 8
THRESH = 14
SCF_GUESS = READ
MEM_TOTAL = 24000
MEM_STATIC = 4000
RAS_ACT = 4
RAS_ELEC = 4
RAS_OCC = 249
RAS_ROOTS = 20
RAS_SPIN_MULT = 1
RAS_NFRAG = 3
RAS_NFRAG_ATOMS = [51,14,51]
RAS_PRINT = 3
RAS_AMPL_PRINT = 10
SET_ITER = 512
$end
**************************************************
RAS-CI total energy for state 1: -3898.879723144646
Excitation energy (eV) = 0.0000
Multiplicity: Singlet
Dipole Moment: 0.0096 X -0.5731 Y 0.0026 Z
Amplitudes :
| HOLE | ALPHA | BETA | PART | AMPLITUDE
--------------------------------------------------
| | 1100 | 1100 | | -0.1062820
| | 1100 | 1010 | | -0.2156203
| | 1100 | 0101 | | 0.1898653
| | 1100 | 0011 | | 0.3725047
| | 1010 | 1100 | | -0.2156215
| | 1010 | 1010 | | -0.1283972
| | 1010 | 0101 | | 0.3729138
| | 1010 | 0011 | | 0.2230455
| | 0101 | 1100 | | 0.1898649
| | 0101 | 1010 | | 0.3729142
| | 0101 | 0011 | | -0.1970038
| | 0011 | 1100 | | 0.3725044
| | 0011 | 1010 | | 0.2230455
| | 0011 | 0101 | | -0.1970055
| | 0011 | 0011 | | -0.1142817
--------------------------------------------------
*** Contributions RASCI wfn Active: 94.88
Hole: 2.78
Part: 2.34
*** Unpaired Electrons
Yamaguchi: 1.20
*** Fragment decomposition for state: 1
--------------------------------------------------
*** Fragment weights
GS LE ME CR Total
0.0113 0.0004 0.0004 0.9879 1.0000
Local Excitons (LE)
Fragment Weight
1 0.0000
2 0.0004
3 0.0000
Total 0.0004
Multiple Excitons (ME)
Dimer Weight DE(TT) DE(SS)
1, 2 0.0001 0.0000 0.0001
1, 3 0.0000 0.0000 0.0000
2, 3 0.0002 0.0000 0.0002
------------------
Dimers 0.0004
+2-mer 0.0000
Total 0.0004
Charge Resonances (CR)
Pair CR
A --> B B --> A Total
1 --> 2 0.0000 2 --> 1 0.0001 0.0001
1 --> 3 0.0000 3 --> 1 0.0000 0.0000
2 --> 3 0.0001 3 --> 2 0.0000 0.0001
------------------
Pair CR 0.0003
+2-mer CR 0.9876
Total CR 0.9879
Fragment # electrons
1 168.0000
2 166.0004
3 167.9997
Fragment Cumulant Charge Matrix
Fragm | 1 2 3
1 | -167.9992 -0.0005 -0.0003
2 | -0.0005 -165.9991 -0.0007
3 | -0.0003 -0.0007 -167.9987
Fragment Cumulant Spin Matrix
Fragm | 1 2 3
1 | 0.0002 -0.0001 -0.0001
2 | -0.0001 0.0003 -0.0002
3 | -0.0001 -0.0002 0.0002
Doubly Excited Fragment Cumulant Spin Matrix
Fragm | 1 2 3
1 | 0.0000 0.0000 0.0000
2 | 0.0000 0.0000 0.0000
3 | 0.0000 0.0000 0.0000
Triply Excited Fragment Cumulant Spin Matrix
Fragm | 1 2 3
1 | 0.0000 0.0000 0.0000
2 | 0.0000 0.0000 0.0000
3 | 0.0000 0.0000 0.0000
**************************************************
RAS-CI total energy for state 2: -3898.838803087681
Excitation energy (eV) = 1.1135
Multiplicity: Triplet
Dipole Moment: 0.0090 X -0.5634 Y 0.0026 Z
Trans. Moment: 0.0000 X 0.0001 Y -0.0000 Z
Strength : 0.000000
Amplitudes :
| HOLE | ALPHA | BETA | PART | AMPLITUDE
--------------------------------------------------
| | 1100 | 1010 | | 0.1801660
| | 1100 | 0101 | | 0.1532620
| | 1010 | 1100 | | -0.1801667
| | 1010 | 0101 | | 0.6082898
| | 1010 | 0011 | | 0.1799507
| | 0101 | 1100 | | -0.1532626
| | 0101 | 1010 | | -0.6082898
| | 0101 | 0011 | | 0.1646349
| | 0011 | 1010 | | -0.1799514
| | 0011 | 0101 | | -0.1646352
--------------------------------------------------
*** Contributions RASCI wfn Active: 97.18
Hole: 1.54
Part: 1.29
*** Unpaired Electrons
Yamaguchi: 3.31
*** Fragment decomposition for state: 2
--------------------------------------------------
*** Fragment weights
GS LE ME CR Total
0.0000 0.0003 0.0002 0.9996 1.0000
Local Excitons (LE)
Fragment Weight
1 0.0000
2 0.0003
3 0.0000
Total 0.0003
Multiple Excitons (ME)
Dimer Weight DE(TT) DE(SS)
1, 2 0.0000 0.0000 0.0000
1, 3 0.0000 0.0000 0.0000
2, 3 0.0001 0.0000 0.0001
------------------
Dimers 0.0002
+2-mer 0.0000
Total 0.0002
Charge Resonances (CR)
Pair CR
A --> B B --> A Total
1 --> 2 0.0000 2 --> 1 0.0004 0.0004
1 --> 3 0.0000 3 --> 1 0.0000 0.0000
2 --> 3 0.0004 3 --> 2 0.0000 0.0004
------------------
Pair CR 0.0007
+2-mer CR 0.9988
Total CR 0.9996
Fragment # electrons
1 168.0000
2 166.0002
3 167.9998
Fragment Cumulant Charge Matrix
Fragm | 1 2 3
1 | -167.9990 -0.0003 -0.0007
2 | -0.0003 -165.9995 -0.0004
3 | -0.0007 -0.0004 -167.9987
Fragment Cumulant Spin Matrix
Fragm | 1 2 3
1 | 0.0003 -0.0001 -0.0002
2 | -0.0001 0.0002 -0.0001
3 | -0.0002 -0.0001 0.0003
Doubly Excited Fragment Cumulant Spin Matrix
Fragm | 1 2 3
1 | 0.0000 0.0000 0.0000
2 | 0.0000 0.0000 0.0000
3 | 0.0000 0.0000 0.0000
Triply Excited Fragment Cumulant Spin Matrix
Fragm | 1 2 3
1 | 0.0000 0.0000 0.0000
2 | 0.0000 0.0000 0.0000
3 | 0.0000 0.0000 0.0000
Fragment squared Frobenius norms of (1 --> 2) 1TDM
Fragm | 1 2 3
1 | 0.0000 0.0000 0.0000
2 | 0.0000 0.0000 0.0000
3 | 0.0000 0.0000 0.0000
**************************************************
RAS-CI total energy for state 3: -3898.838709270483
Excitation energy (eV) = 1.1160
Multiplicity: Triplet
Dipole Moment: 0.0092 X -0.5624 Y 0.0025 Z
Trans. Moment: 0.0000 X 0.0000 Y 0.0000 Z
Strength : 0.000000
Amplitudes :
| HOLE | ALPHA | BETA | PART | AMPLITUDE
--------------------------------------------------
| | 1100 | 1010 | | -0.1742239
| | 1100 | 0101 | | 0.1587195
| | 1100 | 0011 | | 0.6083766
| | 1010 | 1100 | | 0.1742244
| | 1010 | 0011 | | 0.1863650
| | 0101 | 1100 | | -0.1587195
| | 0101 | 0011 | | -0.1592317
| | 0011 | 1100 | | -0.6083766
| | 0011 | 1010 | | -0.1863645
| | 0011 | 0101 | | 0.1592318
--------------------------------------------------
*** Contributions RASCI wfn Active: 97.18
Hole: 1.54
Part: 1.29
*** Unpaired Electrons
Yamaguchi: 3.32
*** Fragment decomposition for state: 3
--------------------------------------------------
*** Fragment weights
GS LE ME CR Total
0.0000 0.0002 0.0002 0.9996 1.0000
Local Excitons (LE)
Fragment Weight
1 0.0000
2 0.0002
3 0.0000
Total 0.0002
Multiple Excitons (ME)
Dimer Weight DE(TT) DE(SS)
1, 2 0.0001 0.0000 0.0001
1, 3 0.0000 0.0000 0.0000
2, 3 0.0001 0.0000 0.0001
------------------
Dimers 0.0002
+2-mer 0.0000
Total 0.0002
Charge Resonances (CR)
Pair CR
A --> B B --> A Total
1 --> 2 0.0000 2 --> 1 0.0000 0.0000
1 --> 3 0.0000 3 --> 1 0.0000 0.0000
2 --> 3 0.0000 3 --> 2 0.0000 0.0000
------------------
Pair CR 0.0001
+2-mer CR 0.9995
Total CR 0.9996
Fragment # electrons
1 168.0000
2 166.0002
3 167.9998
Fragment Cumulant Charge Matrix
Fragm | 1 2 3
1 | -167.9996 -0.0003 -0.0001
2 | -0.0003 -165.9995 -0.0004
3 | -0.0001 -0.0004 -167.9994
Fragment Cumulant Spin Matrix
Fragm | 1 2 3
1 | 0.0001 -0.0001 -0.0000
2 | -0.0001 0.0002 -0.0001
3 | -0.0000 -0.0001 0.0001
Doubly Excited Fragment Cumulant Spin Matrix
Fragm | 1 2 3
1 | 0.0000 0.0000 0.0000
2 | 0.0000 0.0000 0.0000
3 | 0.0000 0.0000 0.0000
Triply Excited Fragment Cumulant Spin Matrix
Fragm | 1 2 3
1 | 0.0000 0.0000 0.0000
2 | 0.0000 0.0000 0.0000
3 | 0.0000 0.0000 0.0000
Fragment squared Frobenius norms of (1 --> 3) 1TDM
Fragm | 1 2 3
1 | 0.0000 0.0000 0.0000
2 | 0.0000 0.0000 0.0000
3 | 0.0000 0.0000 0.0000
**************************************************
RAS-CI total energy for state 4: -3898.797381959813
Excitation energy (eV) = 2.2406
Multiplicity: Singlet
Dipole Moment: 0.0089 X -0.5549 Y 0.0025 Z
Trans. Moment: -0.0000 X -0.0007 Y 0.0000 Z
Strength : 0.000000
Amplitudes :
| HOLE | ALPHA | BETA | PART | AMPLITUDE
--------------------------------------------------
| | 1100 | 0011 | | -0.2884881
| | 1010 | 0101 | | 0.2882944
| | 1001 | 0110 | | 0.5767808
| | 0110 | 1001 | | 0.5767882
| | 0101 | 1010 | | 0.2882946
| | 0011 | 1100 | | -0.2884878
--------------------------------------------------
*** Contributions RASCI wfn Active: 99.98
Hole: 0.01
Part: 0.01
*** Unpaired Electrons
Yamaguchi: 3.99
*** Fragment decomposition for state: 4
--------------------------------------------------
*** Fragment weights
GS LE ME CR Total
0.0000 0.0000 0.0000 1.0000 1.0000
Local Excitons (LE)
Fragment Weight
1 0.0000
2 0.0000
3 0.0000
Total 0.0000
Multiple Excitons (ME)
Dimer Weight DE(TT) DE(SS)
1, 2 0.0000 0.0000 0.0000
1, 3 0.0000 0.0000 0.0000
2, 3 0.0000 0.0000 0.0000
------------------
Dimers 0.0000
+2-mer 0.0000
Total 0.0000
Charge Resonances (CR)
Pair CR
A --> B B --> A Total
1 --> 2 0.0000 2 --> 1 0.0010 0.0010
1 --> 3 0.0000 3 --> 1 0.0000 0.0000
2 --> 3 0.0009 3 --> 2 0.0000 0.0009
------------------
Pair CR 0.0019
+2-mer CR 0.9981
Total CR 1.0000
Fragment # electrons
1 168.0000
2 166.0000
3 168.0000
Fragment Cumulant Charge Matrix
Fragm | 1 2 3
1 | -167.9981 -0.0000 -0.0019
2 | -0.0000 -165.9999 -0.0000
3 | -0.0019 -0.0000 -167.9980
Fragment Cumulant Spin Matrix
Fragm | 1 2 3
1 | 0.6659 -0.0000 -0.6658
2 | -0.0000 0.0000 -0.0000
3 | -0.6658 -0.0000 0.6659
Doubly Excited Fragment Cumulant Spin Matrix
Fragm | 1 2 3
1 | 0.0000 0.0000 0.0000
2 | 0.0000 0.0000 0.0000
3 | 0.0000 0.0000 0.0000
Triply Excited Fragment Cumulant Spin Matrix
Fragm | 1 2 3
1 | 0.0000 0.0000 0.0000
2 | 0.0000 0.0000 0.0000
3 | 0.0000 0.0000 0.0000
Fragment squared Frobenius norms of (1 --> 4) 1TDM
Fragm | 1 2 3
1 | 0.0000 0.0000 0.0009
2 | 0.0000 0.0000 0.0000
3 | 0.0009 0.0000 0.0000
**************************************************