Hello. I’m trying to perform RAS-3SF calculations with three fragmentation.
Lots of molecules provide the reasonable results, however, sometimes the strange results are obtained.
Here are my input file and output file.(Some parts are deleted for the character limitation.)
$molecule
0 1
C 7.73250 -1.31773 -1.18974
C 8.65769 -0.50278 -4.03461
C 7.92583 1.66204 -1.95775
H 7.42700 -2.31836 -1.51756
H 7.09469 -1.03011 -0.34503
H 8.76377 -1.38056 -0.82435
H 8.43981 -1.50730 -4.41449
H 9.71226 -0.47725 -3.73387
H 8.52730 0.20459 -4.86156
H 8.97812 1.75800 -1.66494
H 7.31637 1.89992 -1.07803
H 7.71952 2.41742 -2.72500
C -2.07817 -1.12519 -1.55232
C -0.94663 -0.83701 -1.87251
C 0.42786 -0.62465 -2.16553
C 1.39072 -1.18273 -1.29051
C 2.78922 -1.07607 -1.61668
C 3.17744 -0.39364 -2.79141
C 2.21986 0.17544 -3.65447
C 0.82025 0.06719 -3.33261
C -0.11974 0.67307 -4.18852
C 0.26821 1.36681 -5.31831
C 1.66884 1.46159 -5.64576
C 2.60003 0.86656 -4.81934
C -0.68147 2.01468 -6.17627
C 2.05411 2.20553 -6.80916
C 1.12191 2.81230 -7.58756
C -0.27211 2.71291 -7.26606
C 1.02416 -1.82405 -0.09123
C 1.96420 -2.37190 0.75888
C 3.36081 -2.28844 0.41750
C 3.73720 -1.64463 -0.74166
C 1.59383 -3.00849 1.98818
C 2.53889 -3.53184 2.80874
C 3.92861 -3.45734 2.46390
C 4.32498 -2.85546 1.31517
C 4.56972 -0.24152 -3.02533
C 5.77975 -0.14301 -3.05056
H -1.17474 0.59529 -3.94388
H 3.65656 0.95239 -5.05113
H -1.73571 1.93546 -5.92613
H 3.11244 2.27466 -7.04474
H 1.42415 3.37728 -8.46391
H -0.99918 3.20328 -7.90589
H -0.02498 -1.87601 0.17752
H 4.79061 -1.56786 -0.98323
H 0.54177 -3.04389 2.25202
H 2.25195 -3.98673 3.75111
H 4.66465 -3.87104 3.14663
H 5.37692 -2.76864 1.06073
Si 7.54772 -0.07033 -2.58611
C -3.33474 -1.60291 -1.12387
S -3.55554 -3.34415 -0.93992
C -5.14632 -3.08025 -0.33384
C -5.47661 -1.74061 -0.22941
C -4.44233 -0.90262 -0.74055
S -6.44162 -4.17269 0.05922
C -7.44735 -2.78998 0.40321
C -6.81388 -1.57179 0.28293
S -9.14829 -2.69000 0.75538
C -8.99457 -0.95693 0.78280
C -7.70858 -0.48967 0.60347
S -10.20273 0.28540 0.94383
H -4.49820 0.17308 -0.81829
C -8.93217 1.46985 0.83772
C -7.65983 0.94376 0.74440
S -8.99802 3.20804 0.88028
C -7.25863 3.22927 0.86157
C -6.66912 1.98330 0.85795
S -6.14350 4.56545 0.96851
C -4.84410 3.41579 1.09425
C -5.24749 2.09217 1.07720
S -3.15422 3.61089 1.36212
C -2.97617 1.86263 1.52234
C -4.16755 1.21098 1.37986
H -4.25242 0.13911 1.48277
H 7.87873 -0.57181 5.05808
C -0.52568 0.99515 1.82969
C -1.68262 1.33175 1.71143
C 5.07343 0.16929 2.22254
C 6.27050 -0.01721 2.31689
Si 8.05260 -0.36222 2.57718
C 9.06845 0.72261 1.42826
C 8.47835 0.02947 4.36529
C 8.35605 -2.18719 2.23780
C 0.86561 0.71575 1.90928
C 3.66824 0.36172 2.12080
C 2.82055 -0.16200 3.12357
C 1.39537 0.01175 3.01224
C 1.71229 1.22160 0.89600
C 3.13873 1.05295 1.01019
C 1.19628 1.88462 -0.23369
C 2.01972 2.40708 -1.20947
C 3.44763 2.26240 -1.08287
C 3.96791 1.58566 0.00152
C 1.48984 3.08429 -2.35611
C 4.28246 2.81322 -2.11054
C 3.73926 3.45589 -3.17445
C 2.31741 3.59031 -3.30346
C 0.56270 -0.53545 4.00721
C 1.07673 -1.23254 5.08275
C 2.50318 -1.39507 5.20118
C 3.33046 -0.86064 4.23388
C 3.01985 -2.14148 6.31079
C 2.18459 -2.68660 7.23204
C 0.76500 -2.51994 7.11741
C 0.23355 -1.81779 6.08409
H 8.81300 0.54728 0.38027
H 10.13967 0.52284 1.55629
H 8.89707 1.78373 1.64317
H 8.29599 1.08573 4.59247
H 9.53614 -0.18197 4.56427
H 9.40648 -2.44602 2.42009
H 8.11794 -2.44490 1.20147
H 7.73799 -2.81129 2.89417
H 0.12159 1.98169 -0.34009
H 5.04227 1.45954 0.08598
H 0.41177 3.16276 -2.45342
H 1.90977 4.07810 -4.18289
H -0.51157 -0.40614 3.91763
H 4.40299 -1.00008 4.31316
H 4.09674 -2.26261 6.38954
H 2.58543 -3.25313 8.06691
H 0.11771 -2.96206 7.86841
H -0.84088 -1.68714 5.99023
H 5.35575 2.68560 -2.02113
H 4.37975 3.86092 -3.95207
$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 = 48000
MEM_STATIC = 8000
$end
@@@
$molecule
0 7
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 = 48000
MEM_STATIC = 8000
RAS_ACT = 6
RAS_ELEC = 6
RAS_OCC = 311
RAS_ROOTS = 10
RAS_SPIN_MULT = 1
RAS_NFRAG = 3
RAS_NFRAG_ATOMS = [51,25,51]
RAS_PRINT = 3
RAS_AMPL_PRINT = 10
SET_ITER = 512
$end
##========================================##
|| ||
|| R A S M A N 2 ||
||________________________________________||
|| ||
|| Author: ||
|| ||
|| David Casanova (2010) ||
|| ||
##========================================##
***************************************************
* RAS-CI Dimensions: *
* *
* Active Elec.: 6 Active Orb.: 6 *
* Doubly Occ. : 311 Doubly Vir.: 1052 *
* Frozen Occ. : 0 Frozen Vir.: 0 *
* *
* Total CI configurations: 818200 *
* Active configurations: 400 *
* Hole configurations: 186600 *
* Particle configurations: 631200 *
* *
* Requested states: 10 *
* Spin multiplicity: Singlets *
* *
***************************************************
Each CI-vector requires 6.24237 MB
Max. subspace vectors 5120
Building fragment localized orbitals
Localization of MOs in 3 fragments
Basis functions in Fragment 1: 1 - 496
Basis functions in Fragment 2: 497 - 873
Basis functions in Fragment 3: 874 - 1369
RAS1,RAS2 and RAS3 MOs will be localized separatelly
Localizing orbitals 1 - 311
Localizing orbitals 312 - 317
Localizing orbitals 318 - 1369
Building Zero-order Fock matrix
RAS1 HF-like energy: -6184.2994008617
Reordering Fragment MOs by energy
Computing integrals
Computing J and K matrices
Computing addressing
Making amplitude guesses
3 guesses with 0 unpaired electrons
5 guesses with 2 unpaired electrons
2 guesses with 4 unpaired electrons
Direct CI diagonalization
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.003583 0.000414
2 0 10 0.003227 0.000388
3 0 10 0.005683 0.001159
4 0 10 0.008971 0.001730
.
.
.
150 10 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
WARNING: wavefunction analysis only for HOMO-Fragments
Fragment index for active (RAS2) orbitals
| ALPHA | BETA |
--------------------------------------------------
| 333311 | 333311 |
**************************************************
RAS-CI total energy for state 1: -6188.118101723170
Excitation energy (eV) = 0.0000
Multiplicity: Singlet
Dipole Moment: -0.7254 X 0.1352 Y -0.0794 Z
Amplitudes :
| HOLE | ALPHA | BETA | PART | AMPLITUDE
--------------------------------------------------
| | 110010 | 100110 | | 0.1198719
| | 110010 | 100101 | | -0.1023817
| | 110010 | 010110 | | -0.1129395
| | 101010 | 011010 | | 0.1654609
| | 101010 | 011001 | | -0.1317959
| | 101010 | 010110 | | -0.1418204
| | 101010 | 010101 | | 0.1180021
| | 101001 | 011010 | | -0.1365317
| | 101001 | 010110 | | 0.1214930
| | 100110 | 110010 | | 0.1198719
| | 100110 | 011010 | | -0.2077034
| | 100110 | 011001 | | 0.1688093
| | 100101 | 110010 | | -0.1023817
| | 100101 | 011010 | | 0.1744332
| | 011010 | 101010 | | 0.1654609
| | 011010 | 101001 | | -0.1365317
| | 011010 | 100110 | | -0.2077034
| | 011010 | 100101 | | 0.1744332
| | 011010 | 011010 | | -0.1581000
| | 011010 | 011001 | | 0.1192252
| | 011010 | 010110 | | 0.1748132
| | 011010 | 010101 | | -0.1364369
| | 011001 | 101010 | | -0.1317959
| | 011001 | 100110 | | 0.1688093
| | 011001 | 011010 | | 0.1192252
| | 011001 | 010110 | | -0.1352653
| | 010110 | 110010 | | -0.1129395
| | 010110 | 101010 | | -0.1418204
| | 010110 | 101001 | | 0.1214930
| | 010110 | 011010 | | 0.1748132
| | 010110 | 011001 | | -0.1352653
| | 010101 | 101010 | | 0.1180021
| | 010101 | 011010 | | -0.1364369
--------------------------------------------------
*** Contributions RASCI wfn Active: 91.52
Hole: 4.44
Part: 4.04
*** Unpaired Electrons
Yamaguchi: 1.64
*** Fragment decomposition for state: 1
--------------------------------------------------
*** 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 0.0000 0.0000
1 --> 3 0.0000 3 --> 1 0.0000 0.0000
2 --> 3 0.9786 3 --> 2 0.0000 0.9786
------------------
Pair CR 0.9786
+2-mer CR 0.0214
Total CR 1.0000
Fragment # electrons
1 208.9962
2 207.0004
3 211.0034
Fragment Cumulant Charge Matrix
Fragm | 1 2 3
1 | -208.9748 -0.0002 -0.0213
2 | -0.0002 -206.9996 -0.0005
3 | -0.0213 -0.0005 -210.9816
Fragment Cumulant Spin Matrix
Fragm | 1 2 3
1 | 0.0057 -0.0000 -0.0057
2 | -0.0000 0.0002 -0.0001
3 | -0.0057 -0.0001 0.0058
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: -6188.047151276930
Excitation energy (eV) = 1.9307
Multiplicity: Singlet
Dipole Moment: -0.5408 X 0.1171 Y -0.2087 Z
Trans. Moment: 0.2830 X 0.0158 Y -0.0229 Z
Strength : 0.003824
Amplitudes :
| HOLE | ALPHA | BETA | PART | AMPLITUDE
--------------------------------------------------
| | 111000 | 100011 | | 0.1373718
| | 111000 | 001011 | | 0.1700417
| | 111000 | 000111 | | -0.1402815
| | 110100 | 100011 | | -0.1986053
| | 110100 | 010011 | | 0.1350475
| | 110100 | 001011 | | -0.2148439
| | 110100 | 000111 | | 0.1188036
| | 110001 | 100110 | | 0.1029532
| | 101100 | 010011 | | 0.1079327
| | 100110 | 110001 | | 0.1029532
| | 100110 | 011001 | | -0.1726880
| | 100101 | 011010 | | 0.1500886
| | 100011 | 111000 | | 0.1373718
| | 100011 | 110100 | | -0.1986053
| | 100011 | 011100 | | 0.1824950
| | 011100 | 100011 | | 0.1824950
| | 011100 | 010011 | | -0.1266082
| | 011100 | 001011 | | 0.1004403
| | 011010 | 100101 | | 0.1500886
| | 011001 | 100110 | | -0.1726880
| | 010011 | 110100 | | 0.1350475
| | 010011 | 101100 | | 0.1079327
| | 010011 | 011100 | | -0.1266082
| | 001011 | 111000 | | 0.1700417
| | 001011 | 110100 | | -0.2148439
| | 001011 | 011100 | | 0.1004403
| | 000111 | 111000 | | -0.1402815
| | 000111 | 110100 | | 0.1188036
--------------------------------------------------
*** Contributions RASCI wfn Active: 92.05
Hole: 4.23
Part: 3.72
*** Unpaired Electrons
Yamaguchi: 3.93
*** Fragment decomposition for state: 2
--------------------------------------------------
*** 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 0.0002 0.0002
1 --> 3 0.0000 3 --> 1 0.0000 0.0000
2 --> 3 0.8906 3 --> 2 0.0000 0.8906
------------------
Pair CR 0.8908
+2-mer CR 0.1091
Total CR 1.0000
Fragment # electrons
1 209.0217
2 207.0004
3 210.9779
Fragment Cumulant Charge Matrix
Fragm | 1 2 3
1 | -208.9118 -0.0001 -0.1097
2 | -0.0001 -206.9996 -0.0007
3 | -0.1097 -0.0007 -210.8676
Fragment Cumulant Spin Matrix
Fragm | 1 2 3
1 | 0.6148 -0.0000 -0.6148
2 | -0.0000 0.0002 -0.0002
3 | -0.6148 -0.0002 0.6149
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 | 0.0032 0.0000 0.0524
2 | 0.0000 0.0000 0.0000
3 | 0.0743 0.0000 0.0050
**************************************************
RAS-CI total energy for state 3: -6188.004548974945
Excitation energy (eV) = 3.0899
Multiplicity: Singlet
Dipole Moment: -0.4149 X -1.6717 Y 1.0008 Z
Trans. Moment: 1.1513 X -0.4770 Y 0.1980 Z
Strength : 0.120532
Amplitudes :
| HOLE | ALPHA | BETA | PART | AMPLITUDE
--------------------------------------------------
| | 111000 | 011010 | | 0.1011163
| | 110100 | 011010 | | -0.1344870
| | 110010 | 110010 | | -0.1218195
| | 110010 | 011010 | | 0.1698159
| | 110010 | 010110 | | -0.1205272
| | 110001 | 011010 | | -0.1119603
| | 100101 | 011010 | | -0.1117270
| | 011010 | 111000 | | 0.1011162
| | 011010 | 110100 | | -0.1344870
| | 011010 | 110010 | | 0.1698159
| | 011010 | 110001 | | -0.1119603
| | 011010 | 100101 | | -0.1117270
| | 011010 | 011010 | | -0.1538792
| | 010110 | 110010 | | -0.1205272
--------------------------------------------------
*** Contributions RASCI wfn Active: 79.80
Hole: 11.22
Part: 8.99
*** Unpaired Electrons
Yamaguchi: 2.99
*** Fragment decomposition for state: 3
--------------------------------------------------
*** Fragment weights
GS LE ME CR Total
0.0001 0.0000 0.0000 0.9999 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 0.0000 0.0000
1 --> 3 0.0000 3 --> 1 0.0000 0.0000
2 --> 3 0.7308 3 --> 2 0.0000 0.7308
------------------
Pair CR 0.7308
+2-mer CR 0.2691
Total CR 0.9999
Fragment # electrons
1 208.7655
2 207.0009
3 211.2335
Fragment Cumulant Charge Matrix
Fragm | 1 2 3
1 | -208.5491 -0.0003 -0.2161
2 | -0.0003 -206.9987 -0.0019
3 | -0.2161 -0.0019 -211.0155
Fragment Cumulant Spin Matrix
Fragm | 1 2 3
1 | 0.0817 -0.0001 -0.0816
2 | -0.0001 0.0006 -0.0004
3 | -0.0816 -0.0004 0.0821
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 | 0.0325 0.0001 0.1730
2 | 0.0000 0.0000 0.0003
3 | 0.0130 0.0005 0.5766
**************************************************
RAS-CI total energy for state 4: -6188.002100916433
Excitation energy (eV) = 3.1565
Multiplicity: Singlet
Dipole Moment: -1.0981 X 2.6344 Y -3.5081 Z
Trans. Moment: -0.8179 X -0.4312 Y 0.5100 Z
Strength : 0.086227
Amplitudes :
| HOLE | ALPHA | BETA | PART | AMPLITUDE
--------------------------------------------------
| | 101010 | 001011 | | -0.1147026
| | 100110 | 001011 | | 0.1264816
| | 100011 | 011100 | | 0.1122279
| | 100011 | 011010 | | 0.1594190
| | 100011 | 010110 | | -0.1527521
| | 011100 | 100011 | | 0.1122279
| | 011010 | 100011 | | 0.1594190
| | 011010 | 001011 | | 0.1515103
| | 011010 | 000111 | | -0.1366235
| | 010110 | 100011 | | -0.1527521
| | 010110 | 001011 | | -0.1499546
| | 001011 | 101010 | | -0.1147026
| | 001011 | 100110 | | 0.1264816
| | 001011 | 011010 | | 0.1515104
| | 001011 | 010110 | | -0.1499546
| | 000111 | 011010 | | -0.1366235
--------------------------------------------------
*** Contributions RASCI wfn Active: 82.91
Hole: 9.61
Part: 7.48
*** Unpaired Electrons
Yamaguchi: 3.22
*** 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 0.0017 0.0017
1 --> 3 0.0000 3 --> 1 0.0000 0.0000
2 --> 3 0.2701 3 --> 2 0.0000 0.2701
------------------
Pair CR 0.2718
+2-mer CR 0.7282
Total CR 1.0000
Fragment # electrons
1 209.6770
2 207.0010
3 210.3220
Fragment Cumulant Charge Matrix
Fragm | 1 2 3
1 | -209.4010 -0.0012 -0.2749
2 | -0.0012 -206.9984 -0.0014
3 | -0.2749 -0.0014 -210.0458
Fragment Cumulant Spin Matrix
Fragm | 1 2 3
1 | 0.2837 -0.0003 -0.2834
2 | -0.0003 0.0006 -0.0004
3 | -0.2834 -0.0004 0.2838
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 | 0.0536 0.0001 0.0228
2 | 0.0003 0.0000 0.0001
3 | 0.5230 0.0005 0.0404
**************************************************
Norm of the One-Particle Transition Density Matrix
State | 1 2 3 4 5 6
1 | - 0.3674 0.8923 0.8004 0.8385 0.8028
2 | 0.3674 - 0.5090 0.7272 0.5730 0.3511
3 | 0.8923 0.5090 - 0.5707 0.5489 0.4905
4 | 0.8004 0.7272 0.5707 - 0.4103 0.4704
5 | 0.8385 0.5730 0.5489 0.4103 - 0.6098
6 | 0.8028 0.3511 0.4905 0.4704 0.6098 -
7 | 0.6412 0.3971 0.6959 0.4152 0.4865 0.6424
8 | 0.5029 0.6377 0.3164 0.5386 0.4889 0.3586
9 | 0.8543 0.2666 0.6179 0.2981 0.5073 0.3656
10 | 0.5890 0.3178 0.3125 0.4689 0.4962 0.6276
State | 7 8 9 10
1 | 0.6412 0.5029 0.8543 0.5890
2 | 0.3971 0.6377 0.2666 0.3178
3 | 0.6959 0.3164 0.6179 0.3125
4 | 0.4152 0.5386 0.2981 0.4689
5 | 0.4865 0.4889 0.5073 0.4962
6 | 0.6424 0.3586 0.3656 0.6276
7 | - 0.2912 0.4888 0.3375
8 | 0.2912 - 0.2808 0.3106
9 | 0.4888 0.2808 - 0.1276
10 | 0.3375 0.3106 0.1276 -
**************************************************
Norm of the Symmetrized One-Particle Transition Density Matrix
State | 1 2 3 4 5 6
1 | - 0.2693 0.5073 0.5415 0.5573 0.4763
2 | 0.2693 - 0.3555 0.5312 0.3766 0.2723
3 | 0.5073 0.3555 - 0.4281 0.4110 0.4090
4 | 0.5415 0.5312 0.4281 - 0.3512 0.2863
5 | 0.5573 0.3766 0.4110 0.3512 - 0.5363
6 | 0.4763 0.2723 0.4090 0.2863 0.5363 -
7 | 0.4882 0.3208 0.5990 0.3327 0.3333 0.6285
8 | 0.3336 0.4855 0.2274 0.4082 0.3372 0.3020
9 | 0.5967 0.1952 0.4870 0.2158 0.3654 0.2515
10 | 0.5120 0.2012 0.2169 0.3835 0.4245 0.5513
State | 7 8 9 10
1 | 0.4882 0.3336 0.5967 0.5120
2 | 0.3208 0.4855 0.1952 0.2012
3 | 0.5990 0.2274 0.4870 0.2169
4 | 0.3327 0.4082 0.2158 0.3835
5 | 0.3333 0.3372 0.3654 0.4245
6 | 0.6285 0.3020 0.2515 0.5513
7 | - 0.2242 0.2938 0.3050
8 | 0.2242 - 0.2141 0.2693
9 | 0.2938 0.2141 - 0.1045
10 | 0.3050 0.2693 0.1045 -
**************************************************
Norm of the Anti-Symmetrized One-Particle Transition Density Matrix
State | 1 2 3 4 5 6
1 | - 0.2498 0.7340 0.5894 0.6265 0.6463
2 | 0.2498 - 0.3643 0.4967 0.4319 0.2216
3 | 0.7340 0.3643 - 0.3774 0.3638 0.2707
4 | 0.5894 0.4967 0.3774 - 0.2122 0.3733
5 | 0.6265 0.4319 0.3638 0.2122 - 0.2903
6 | 0.6463 0.2216 0.2707 0.3733 0.2903 -
7 | 0.4157 0.2340 0.3542 0.2484 0.3543 0.1329
8 | 0.3763 0.4134 0.2200 0.3513 0.3540 0.1934
9 | 0.6114 0.1815 0.3804 0.2057 0.3520 0.2653
10 | 0.2912 0.2460 0.2251 0.2697 0.2571 0.3000
State | 7 8 9 10
1 | 0.4157 0.3763 0.6114 0.2912
2 | 0.2340 0.4134 0.1815 0.2460
3 | 0.3542 0.2200 0.3804 0.2251
4 | 0.2484 0.3513 0.2057 0.2697
5 | 0.3543 0.3540 0.3520 0.2571
6 | 0.1329 0.1934 0.2653 0.3000
7 | - 0.1858 0.3907 0.1445
8 | 0.1858 - 0.1817 0.1548
9 | 0.3907 0.1817 - 0.0732
10 | 0.1445 0.1548 0.0732 -
**************************************************
As you can see, all printed adiabatic states have dominant CR character, almost closed to 1. The reason might be from ‘Fragment index for active (RAS2) orbitals’, which MOs are allocated only for 1 and 3. Can you suggest how to resolve this problem?
Also, I wonder whether it is possible that the energy level of HOMO becomes higher than one of LUMO in beta MOs. For this molecule, the energy level of HOMO is -0.8307 hartree and one of LUMO if -1.0344 hartree.