Hello. I have been trying to perform RAS-3SF-CI calculations for three fragments. Here is my input file.
$molecule
0 1
H -10.8887670836 9.0153038910 0.7969064427
C -4.9758426863 1.6872893090 1.2587267125
C -4.1641961905 0.8368007247 1.5509277189
C -8.9785626763 5.4422860852 -0.1938275405
C -9.8547538915 6.2202825250 -0.5157271136
Si -11.2178163665 7.3428735526 -1.0224652683
C -12.6619174443 6.2841484653 -1.5913878968
C -11.7217846743 8.3978226569 0.4471530327
C -10.6105280980 8.4298878840 -2.4282610597
C -5.9652468038 2.6390861320 0.9066286120
C -7.9695239711 4.5122110550 0.1803689036
C -6.6109891049 4.8083856138 -0.0733487311
C -5.5927822820 3.8590381501 0.2956106229
C -7.3275783673 2.3331900320 1.1444490553
C -8.3436114348 3.2858847852 0.7767220134
C -7.7262233926 1.1062429845 1.7116650802
C -9.0549149366 0.7912531477 1.9163234920
C -10.0710795947 1.7460390163 1.5510989043
C -9.6956957006 2.9555932064 1.0022833972
C -9.4640591317 -0.4665045375 2.4741202983
C -11.4477071158 1.3975285800 1.7623515044
C -11.7879714363 0.1958864196 2.2912190210
C -10.7774981617 -0.7536252058 2.6537118341
C -4.2473653214 4.1654459189 0.0152295776
C -3.8827259767 5.3405935683 -0.6109366104
C -4.9022726907 6.2908786732 -0.9806182004
C -6.2239221089 6.0081861256 -0.7018986158
C -4.5060459790 7.5025151381 -1.6391752496
C -3.2010670811 7.7506484081 -1.9120149565
C -2.1875639770 6.8061386029 -1.5446493231
C -2.5157663910 5.6488071232 -0.9182400932
H -12.3803012350 5.6591154803 -2.4442445270
H -13.5079344637 6.9093058673 -1.8971547637
H -13.0072331277 5.6224002589 -0.7907862550
H -12.0540238897 7.7781563855 1.2857268520
H -12.5461232604 9.0666727722 0.1764035984
H -11.4014535103 9.1118799082 -2.7587784166
H -10.3032570857 7.8288426574 -3.2896338849
H -9.7532727059 9.0356475205 -2.1185479022
H -6.9645542156 0.3829619912 1.9819402681
H -10.4594117663 3.6727568540 0.7208651656
H -8.6949513434 -1.1841215060 2.7452847815
H -11.0761044368 -1.7091896208 3.0733995572
H -3.4826670570 3.4468081291 0.2912709122
H -6.9959365271 6.7173279965 -0.9817384640
H -5.2803180229 8.2122235996 -1.9163125452
H -2.9119125880 8.6688280267 -2.4133996011
H -1.1502074134 7.0277596916 -1.7748462731
H -1.7515434461 4.9290632484 -0.6390466089
H -12.2102174687 2.1192279523 1.4833427371
H -12.8321493135 -0.0588980262 2.4437113889
S -1.8380369623 -3.8863482076 3.3505300178
C -2.3964743720 -2.3429218117 2.7636279329
C -1.4573889835 -1.6268534175 2.0458065663
S -3.9232209039 -1.5525526500 2.8578775119
C -3.2946560308 -0.2148075895 1.8962769868
C -1.9821535983 -0.3996240826 1.5537251464
H -1.4317466000 0.3130971006 0.9533275484
C -0.2973996232 -3.5691888743 2.6003675156
C -0.2174554761 -2.3525087941 1.9501047014
S 1.1506446484 -4.4945614107 2.4863186772
C 1.8994462709 -3.2112851989 1.5375695984
C 1.0495311509 -2.1561910263 1.3394659498
H 1.3324630131 -1.2792050660 0.7721134455
Si 12.6500780793 -3.9435463300 -2.0133354263
C 13.0494337937 -2.2936009641 -2.8182217055
C 13.7761620594 -4.2388531937 -0.5397176080
C 12.8202349650 -5.3376323117 -3.2599184611
H 12.9380154643 -1.4702794844 -2.1054928395
H 12.3851730184 -2.0967057672 -3.6654475126
H 14.0801737607 -2.2788698588 -3.1888711039
H 13.6877952636 -3.4290999358 0.1909066429
H 14.8230730693 -4.2938232176 -0.8575504975
H 13.5294463103 -5.1762977794 -0.0319389221
H 12.5736536924 -6.3048531545 -2.8110936699
H 13.8464100079 -5.3955001807 -3.6390088732
H 12.1540671766 -5.1859353313 -4.1146072192
C 3.2303482104 -3.3374424233 1.0979837925
C 4.3800289205 -3.4309003572 0.7279228783
C 5.7245928098 -3.5227412479 0.2888075897
C 6.3553369178 -2.3870361245 -0.2723594892
C 7.7195075577 -2.4819720260 -0.7243077719
C 8.4127424417 -3.7086823690 -0.5991473495
C 7.7777323749 -4.8468743760 -0.0510680700
C 6.4130208143 -4.7533350138 0.3994069909
C 5.7902425759 -5.9035558260 0.9228722738
C 6.4462973995 -7.1148976517 1.0083810109
C 7.8127717942 -7.2096258100 0.5587669364
C 8.4384875385 -6.0881753655 0.0517983546
C 5.8081032912 -8.2933932424 1.5224254057
C 8.4749506840 -8.4804477665 0.6465305132
C 7.8316045027 -9.5687505496 1.1378335603
C 6.4730126746 -9.4738298451 1.5841300486
C 5.6755288397 -1.1628741380 -0.4192035494
C 6.2746918657 -0.0596543823 -0.9923297175
C 7.6393991276 -0.1537484073 -1.4468118036
C 8.3218085498 -1.3448825572 -1.2988320375
C 5.5781359116 1.1829901100 -1.1617146279
C 6.1868800708 2.2482228785 -1.7395081488
C 7.5435496523 2.1553125790 -2.1918722393
C 8.2413293929 1.0009207007 -2.0495102193
C 9.7589315936 -3.8035736313 -1.0464329870
C 10.9099317254 -3.8808270113 -1.4281233841
H 4.7594906403 -5.8337569637 1.2547012176
H 9.4654033314 -6.1596177823 -0.2903932402
H 4.7772738318 -8.2165385958 1.8566710254
H 9.5041283904 -8.5493074866 0.3059511473
H 8.3416574934 -10.5251929157 1.1964886116
H 5.9800687684 -10.3597933913 1.9720407980
H 4.6468166294 -1.0954026034 -0.0809917665
H 9.3480973117 -1.4208240230 -1.6421037382
H 4.5491091690 1.2462676907 -0.8188883132
H 5.6495941982 3.1829562642 -1.8657249943
H 8.0080219610 3.0217163920 -2.6520684592
H 9.2693747924 0.9242685889 -2.3917462340
$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 = 96000
MEM_STATIC = 16000
$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 = 96000
MEM_STATIC = 16000
RAS_ACT = 6
RAS_ELEC = 6
RAS_OCC = 255
RAS_ROOTS = 10
RAS_SPIN_MULT = 1
RAS_NFRAG = 3
RAS_NFRAG_ATOMS = [51,13,51]
RAS_PRINT = 3
RAS_AMPL_PRINT = 10
SET_ITER = 512
$end
After completing the calculation, the outcome looks strange as all states are printed as charge-resonance state. The suspected reason why the issue occurred is assigning the active orbitals (RAS2) to fragments wrongly. You can confirm the relevant parts below. I conducted RAS-SF calculations for various molecules, and there are very rare events like it.
How can I resolve this issue? Your kind and insightful comments would surely be helpful for me. Thank you in advance.
##========================================##
|| ||
|| R A S M A N 2 ||
||________________________________________||
|| ||
|| Author: ||
|| ||
|| David Casanova (2010) ||
|| ||
##========================================##
***************************************************
* RAS-CI Dimensions: *
* *
* Active Elec.: 6 Active Orb.: 6 *
* Doubly Occ. : 255 Doubly Vir.: 912 *
* Frozen Occ. : 0 Frozen Vir.: 0 *
* *
* Total CI configurations: 700600 *
* Active configurations: 400 *
* Hole configurations: 153000 *
* Particle configurations: 547200 *
* *
* Requested states: 10 *
* Spin multiplicity: Singlets *
* *
***************************************************
Each CI-vector requires 5.34515 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 - 677
Basis functions in Fragment 3: 678 - 1173
RAS1,RAS2 and RAS3 MOs will be localized separatelly
Localizing orbitals 1 - 255
Localizing orbitals 256 - 261
Localizing orbitals 262 - 1173
Building Zero-order Fock matrix
RAS1 HF-like energy: -4292.1404570109
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 0.004230 0.000499
2 0 10 0.003428 0.000552
3 0 10 0.004503 0.000709
4 0 10 0.004319 0.000919
5 0 10 0.005627 0.001293
6 0 10 0.005990 0.000949
7 0 10 0.004642 0.000701
8 0 10 0.004577 0.000651
9 0 10 0.003907 0.000663
10 0 10 0.004158 0.000669
11 0 10 0.004428 0.000880
12 0 10 0.003836 0.000832
13 0 10 0.003409 0.000727
14 0 10 0.003400 0.000693
15 0 10 0.003516 0.000632
16 0 10 0.002873 0.000655
17 0 10 0.002765 0.000519
18 0 10 0.002464 0.000480
19 0 10 0.002242 0.000431
20 0 10 0.002183 0.000403
21 0 10 0.002071 0.000451
22 0 10 0.001856 0.000404
23 0 10 0.002137 0.000567
24 0 10 0.002187 0.000575
25 0 10 0.001857 0.000458
26 0 10 0.001840 0.000557
27 0 10 0.001684 0.000440
28 0 10 0.001483 0.000412
29 0 10 0.001368 0.000358
30 0 10 0.001728 0.000426
31 0 10 0.001652 0.000426
32 0 10 0.001501 0.000406
33 0 10 0.001778 0.000434
34 0 10 0.002940 0.000752
35 0 10 0.002962 0.000738
36 0 10 0.002607 0.000672
37 0 10 0.002350 0.000606
38 0 10 0.002026 0.000413
39 0 10 0.001962 0.000398
40 0 10 0.001701 0.000327
41 0 10 0.001711 0.000414
42 0 10 0.001486 0.000347
43 0 10 0.001396 0.000349
44 0 10 0.001327 0.000325
45 0 10 0.001267 0.000309
46 1 9 0.001156 0.000238
47 1 9 0.001049 0.000259
48 1 9 0.000984 0.000279
49 1 9 0.000860 0.000247
50 1 9 0.000780 0.000226
51 1 9 0.000735 0.000207
52 1 9 0.000645 0.000175
53 1 9 0.000606 0.000155
54 1 9 0.000565 0.000141
55 1 9 0.000516 0.000132
56 1 9 0.000459 0.000127
57 1 9 0.000411 0.000130
58 1 9 0.000397 0.000137
59 1 9 0.000336 0.000127
60 1 9 0.000313 0.000122
61 1 9 0.000275 0.000109
62 1 9 0.000221 0.000088
63 1 9 0.000206 0.000086
64 1 9 0.000199 0.000083
65 1 9 0.000159 0.000066
66 1 9 0.000144 0.000064
67 1 9 0.000124 0.000056
68 1 9 0.000106 0.000045
69 1 9 0.000097 0.000045
70 2 8 0.000084 0.000039
71 2 8 0.000071 0.000033
72 2 8 0.000065 0.000031
73 2 8 0.000057 0.000026
74 2 8 0.000052 0.000024
75 2 8 0.000046 0.000023
76 2 8 0.000040 0.000020
77 3 7 0.000037 0.000017
78 3 7 0.000033 0.000016
79 3 7 0.000030 0.000015
80 3 7 0.000028 0.000014
81 3 7 0.000024 0.000012
82 5 5 0.000022 0.000011
83 5 5 0.000021 0.000010
84 5 5 0.000018 0.000009
85 6 4 0.000017 0.000008
86 6 4 0.000016 0.000008
87 7 3 0.000015 0.000007
88 8 2 0.000014 0.000007
89 8 2 0.000014 0.000007
90 8 2 0.000013 0.000006
91 8 2 0.000013 0.000007
92 9 1 0.000013 0.000007
93 9 1 0.000013 0.000006
94 9 1 0.000013 0.000007
95 9 1 0.000013 0.000007
96 9 1 0.000013 0.000007
97 9 1 0.000015 0.000009
98 9 1 0.000016 0.000010
99 9 1 0.000016 0.000010
100 9 1 0.000020 0.000014
101 9 1 0.000021 0.000015
102 9 1 0.000026 0.000020
103 9 1 0.000037 0.000031
104 9 1 0.000050 0.000044
105 9 1 0.000104 0.000098
106 9 1 0.000132 0.000126
107 9 1 0.000119 0.000113
108 8 2 0.000129 0.000121
109 8 2 0.000113 0.000105
110 8 2 0.000104 0.000097
111 9 1 0.000105 0.000099
112 9 1 0.000086 0.000080
113 9 1 0.000085 0.000079
114 9 1 0.000086 0.000080
115 9 1 0.000069 0.000064
116 9 1 0.000071 0.000065
117 9 1 0.000065 0.000060
118 9 1 0.000058 0.000052
119 9 1 0.000063 0.000057
120 9 1 0.000049 0.000043
121 9 1 0.000046 0.000040
122 9 1 0.000050 0.000044
123 9 1 0.000040 0.000035
124 9 1 0.000041 0.000035
125 9 1 0.000040 0.000034
126 9 1 0.000034 0.000028
127 9 1 0.000036 0.000030
128 9 1 0.000031 0.000025
129 9 1 0.000029 0.000023
130 9 1 0.000030 0.000024
131 9 1 0.000025 0.000019
132 9 1 0.000027 0.000021
133 9 1 0.000025 0.000019
134 9 1 0.000021 0.000016
135 9 1 0.000023 0.000017
136 9 1 0.000021 0.000015
137 9 1 0.000020 0.000014
138 9 1 0.000020 0.000014
139 9 1 0.000018 0.000012
140 9 1 0.000018 0.000013
141 9 1 0.000018 0.000012
142 9 1 0.000016 0.000010
143 9 1 0.000016 0.000010
144 9 1 0.000015 0.000010
145 9 1 0.000015 0.000009
146 9 1 0.000015 0.000009
147 9 1 0.000013 0.000008
148 9 1 0.000014 0.000008
149 9 1 0.000013 0.000008
150 9 1 0.000012 0.000007
151 9 1 0.000013 0.000007
152 9 1 0.000012 0.000006
153 9 1 0.000011 0.000005
154 9 1 0.000012 0.000006
155 9 1 0.000011 0.000006
156 9 1 0.000011 0.000005
157 9 1 0.000012 0.000006
158 9 1 0.000011 0.000005
159 9 1 0.000011 0.000005
160 9 1 0.000011 0.000005
161 9 1 0.000010 0.000004
162 9 1 0.000011 0.000005
163 9 1 0.000010 0.000005
164 9 1 0.000010 0.000004
165 9 1 0.000010 0.000005
166 9 1 0.000010 0.000004
167 9 1 0.000010 0.000004
168 9 1 0.000010 0.000004
169 9 1 0.000010 0.000004
170 9 1 0.000010 0.000004
171 9 1 0.000010 0.000004
172 9 1 0.000010 0.000004
173 9 1 0.000010 0.000004
174 9 1 0.000010 0.000005
175 9 1 0.000011 0.000005
176 9 1 0.000011 0.000006
177 9 1 0.000012 0.000006
178 9 1 0.000014 0.000008
179 9 1 0.000017 0.000012
180 8 2 0.000037 0.000028
181 8 2 0.000448 0.000349
182 8 2 0.000493 0.000471
183 6 4 0.000675 0.000641
184 8 2 0.000615 0.000602
185 8 2 0.000573 0.000562
186 8 2 0.000607 0.000596
187 7 3 0.000491 0.000481
188 8 2 0.000449 0.000439
189 8 2 0.000411 0.000400
190 8 2 0.000306 0.000296
191 8 2 0.000292 0.000282
192 8 2 0.000237 0.000226
193 8 2 0.000213 0.000201
194 8 2 0.000177 0.000165
195 8 2 0.000132 0.000120
196 8 2 0.000137 0.000123
197 8 2 0.000132 0.000115
198 8 2 0.000114 0.000091
199 8 2 0.000135 0.000092
200 8 2 0.000258 0.000177
201 8 2 0.000305 0.000233
202 8 2 0.000424 0.000350
203 7 3 0.000585 0.000518
204 7 3 0.000658 0.000595
205 6 4 0.000683 0.000611
206 8 2 0.000631 0.000565
207 8 2 0.000578 0.000515
208 8 2 0.000553 0.000479
209 7 3 0.000882 0.000451
210 7 3 0.000848 0.000445
211 7 3 0.000765 0.000412
212 7 3 0.000672 0.000358
213 7 3 0.000621 0.000319
214 7 3 0.000550 0.000311
215 7 3 0.000451 0.000219
216 7 3 0.000434 0.000214
217 7 3 0.000401 0.000207
218 7 3 0.000360 0.000157
219 7 3 0.000331 0.000155
220 7 3 0.000306 0.000127
221 7 3 0.000290 0.000113
222 7 3 0.000258 0.000105
223 6 4 0.000756 0.000512
224 6 4 0.000657 0.000437
225 6 4 0.000623 0.000400
226 6 4 0.000492 0.000311
227 6 4 0.000470 0.000292
228 6 4 0.000421 0.000260
229 6 4 0.000278 0.000171
230 6 4 0.000275 0.000166
231 6 4 0.000243 0.000146
232 6 4 0.000196 0.000120
233 6 4 0.000174 0.000105
234 6 4 0.000147 0.000089
235 6 4 0.000143 0.000087
236 6 4 0.000117 0.000071
237 6 4 0.000093 0.000057
238 6 4 0.000099 0.000062
239 6 4 0.000081 0.000049
240 6 4 0.000069 0.000043
241 6 4 0.000068 0.000043
242 6 4 0.000056 0.000034
243 6 4 0.000054 0.000034
244 6 4 0.000048 0.000030
245 6 4 0.000038 0.000024
246 6 4 0.000038 0.000023
247 6 4 0.000034 0.000021
248 6 4 0.000028 0.000017
249 6 4 0.000027 0.000016
250 6 4 0.000024 0.000013
251 6 4 0.000022 0.000012
252 6 4 0.000021 0.000010
253 6 4 0.000018 0.000008
254 6 4 0.000018 0.000007
255 7 3 0.000016 0.000007
256 8 2 0.000013 0.000006
257 8 2 0.000013 0.000005
258 8 2 0.000012 0.000005
259 8 2 0.000011 0.000005
260 8 2 0.000010 0.000004
261 8 2 0.000009 0.000004
262 8 2 0.000009 0.000003
263 7 3 0.000123 0.000114
264 7 3 0.000131 0.000123
265 7 3 0.000115 0.000108
266 7 3 0.000111 0.000104
267 8 2 0.000107 0.000101
268 8 2 0.000091 0.000085
269 8 2 0.000093 0.000086
270 8 2 0.000084 0.000078
271 8 2 0.000072 0.000066
272 8 2 0.000074 0.000068
273 9 1 0.000067 0.000062
274 9 1 0.000065 0.000060
275 9 1 0.000064 0.000058
276 9 1 0.000055 0.000050
277 9 1 0.000060 0.000054
278 9 1 0.000056 0.000051
279 9 1 0.000049 0.000044
280 9 1 0.000051 0.000046
281 9 1 0.000045 0.000040
282 9 1 0.000042 0.000037
283 9 1 0.000041 0.000036
284 9 1 0.000037 0.000032
285 9 1 0.000035 0.000029
286 9 1 0.000033 0.000028
287 9 1 0.000029 0.000024
288 9 1 0.000026 0.000021
289 9 1 0.000026 0.000021
290 9 1 0.000023 0.000018
291 9 1 0.000021 0.000016
292 9 1 0.000020 0.000015
293 9 1 0.000019 0.000014
294 9 1 0.000017 0.000012
295 9 1 0.000017 0.000012
296 9 1 0.000015 0.000010
297 9 1 0.000014 0.000009
298 9 1 0.000014 0.000009
299 9 1 0.000012 0.000007
300 9 1 0.000012 0.000007
301 9 1 0.000011 0.000006
302 9 1 0.000010 0.000005
303 9 1 0.000010 0.000005
304 9 1 0.000010 0.000005
305 9 1 0.000009 0.000004
306 9 1 0.000009 0.000004
307 9 1 0.000009 0.000004
308 9 1 0.000008 0.000003
309 9 1 0.000008 0.000004
310 9 1 0.000008 0.000003
311 9 1 0.000008 0.000003
312 9 1 0.000008 0.000003
313 9 1 0.000007 0.000002
314 9 1 0.000007 0.000002
315 9 1 0.000007 0.000002
316 9 1 0.000007 0.000002
317 9 1 0.000007 0.000002
318 9 1 0.000007 0.000002
319 9 1 0.000006 0.000001
320 9 1 0.000006 0.000001
321 9 1 0.000006 0.000001
322 10 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
WARNING: wavefunction analysis only for HOMO-Fragments
Fragment index for active (RAS2) orbitals
| ALPHA | BETA |
--------------------------------------------------
| 111133 | 111133 |
**************************************************
RAS-CI total energy for state 1: -4295.228709269719
Excitation energy (eV) = 0.0000
Multiplicity: Singlet
Dipole Moment: 0.0115 X 0.7358 Y 0.2803 Z
Amplitudes :
| HOLE | ALPHA | BETA | PART | AMPLITUDE
--------------------------------------------------
| | 110010 | 110001 | | 0.1525468
| | 110010 | 101010 | | 0.1277512
| | 110010 | 101001 | | 0.2298422
| | 110010 | 001101 | | -0.1335155
| | 110001 | 110010 | | 0.1525443
| | 110001 | 101010 | | 0.2298399
| | 110001 | 101001 | | 0.1185236
| | 110001 | 001110 | | -0.1335129
| | 101010 | 110010 | | 0.1277411
| | 101010 | 110001 | | 0.2298312
| | 101010 | 101001 | | 0.1359707
| | 101010 | 010101 | | -0.1777487
| | 101010 | 001101 | | -0.1242801
| | 101001 | 110010 | | 0.2298369
| | 101001 | 110001 | | 0.1185268
| | 101001 | 101010 | | 0.1359618
| | 101001 | 010110 | | -0.1777506
| | 101001 | 001110 | | -0.1242751
| | 010110 | 101001 | | -0.1777408
| | 010101 | 101010 | | -0.1777469
| | 001110 | 110001 | | -0.1335097
| | 001110 | 101001 | | -0.1242778
| | 001101 | 110010 | | -0.1335152
| | 001101 | 101010 | | -0.1242726
--------------------------------------------------
*** Contributions RASCI wfn Active: 90.89
Hole: 4.35
Part: 4.77
*** Unpaired Electrons
Yamaguchi: 1.61
*** 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 0.9997 0.9997
1 --> 3 0.0000 3 --> 1 0.0000 0.0000
2 --> 3 0.0000 3 --> 2 0.0000 0.0000
------------------
Pair CR 0.9997
+2-mer CR 0.0003
Total CR 1.0000
Fragment # electrons
1 174.0000
2 170.0000
3 172.0000
Fragment Cumulant Charge Matrix
Fragm | 1 2 3
1 | -173.9998 -0.0002 -0.0000
2 | -0.0002 -169.9996 -0.0003
3 | -0.0000 -0.0003 -171.9997
Fragment Cumulant Spin Matrix
Fragm | 1 2 3
1 | 0.0000 -0.0000 -0.0000
2 | -0.0000 0.0001 -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
**************************************************
RAS-CI total energy for state 2: -4295.188868736514
Excitation energy (eV) = 1.0841
Multiplicity: Triplet
Dipole Moment: 0.0191 X 0.7244 Y 0.2851 Z
Trans. Moment: 0.0003 X -0.0001 Y 0.0000 Z
Strength : 0.000000
Amplitudes :
| HOLE | ALPHA | BETA | PART | AMPLITUDE
--------------------------------------------------
| | 110010 | 110001 | | 0.1750041
| | 110010 | 101001 | | 0.2630859
| | 110010 | 001101 | | -0.1528028
| | 110001 | 110010 | | -0.1750042
| | 110001 | 101010 | | -0.2631034
| | 110001 | 001110 | | 0.1528395
| | 101010 | 110001 | | 0.2631073
| | 101010 | 101001 | | 0.1561643
| | 101010 | 010101 | | -0.2030593
| | 101010 | 001101 | | -0.1424551
| | 101001 | 110010 | | -0.2630905
| | 101001 | 101010 | | -0.1561639
| | 101001 | 010110 | | 0.2030746
| | 101001 | 001110 | | 0.1424805
| | 010110 | 101001 | | -0.2030789
| | 010101 | 101010 | | 0.2030642
| | 001110 | 110001 | | -0.1528339
| | 001110 | 101001 | | -0.1424717
| | 001101 | 110010 | | 0.1527993
| | 001101 | 101010 | | 0.1424475
--------------------------------------------------
*** Contributions RASCI wfn Active: 92.46
Hole: 3.48
Part: 4.07
*** Unpaired Electrons
Yamaguchi: 2.94
*** 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 1.0000 1.0000
1 --> 3 0.0000 3 --> 1 0.0000 0.0000
2 --> 3 0.0000 3 --> 2 0.0000 0.0000
------------------
Pair CR 1.0000
+2-mer CR 0.0000
Total CR 1.0000