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#1 2019-03-26 12:34:05
- bass
- Member
- Registered: 2018-12-05
- Posts: 11
SOC energies
Dear all,
I am trying to calculate spin-orbit coupling between two spin states of [Co(CN)6]-4 complex (spin=4 & spin=2). I faced a problem with excitation energies that supposed to be in 700 eV range but actually i got excitation energies around 30 eV.
Can you help me please about this problem?
Thank you
Input:
> export MOLCAS_MEM=5000
> export MOLCAS_PRINT=2
> export MOLCAS_MOLDEN=ON
&SEWARD &END
Title
[Co(CN)6]-4
Basis set
Co.ano-rcc...6s5p3d2f1g.
Co -0.000008 -0.000039 0.000021 /Angstrom
End of basis
Basis set
N.ano-rcc...4s3p2d1f.
N1 -0.001436 0.012466 3.628136 /Angstrom
N2 0.012389 3.504059 0.012317 /Angstrom
N3 3.628145 0.012347 -0.001223 /Angstrom
N4 0.001324 -0.012428 -3.628154 /Angstrom
N5 -0.012194 -3.504119 -0.012527 /Angstrom
N6 -3.628201 -0.012257 0.001434 /Angstrom
End of basis
Basis set
C.ano-rcc...4s3p2d1f.
C1 0.000936 0.006459 2.466407 /Angstrom
C2 0.007621 2.343957 0.007660 /Angstrom
C3 2.466416 0.006347 0.001053 /Angstrom
C4 -0.001017 -0.006454 -2.466425 /Angstrom
C5 -0.007504 -2.344017 -0.007791 /Angstrom
C6 -2.466471 -0.006322 -0.000909 /Angstrom
End of basis
Cholesky
Douglas-Kroll
AMFI
SDipole
End of input
>> COPY $CurrDir/file1.JobIph JOB001
>> COPY $CurrDir/file2.JobIph JOB002
&RASSI &END
Nr of JobIphs
2 40 115
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115
SpinOrbit
End of inputoutput:
Eigenvalues of complex Hamiltonian:
-----------------------------------
(Shifted by EVAC (a.u.) = -1000.0)
Relative EVac(au) Rel lowest level(eV) D:o, cm**(-1)
1 -945.80258663 0.000000 0.000
2 -945.80258663 0.000000 0.000
3 -945.80245929 0.003465 27.947
4 -945.80245929 0.003465 27.947
5 -945.78863731 0.379580 3061.520
6 -945.78863731 0.379580 3061.520
7 -945.78852119 0.382740 3087.006
8 -945.78852119 0.382740 3087.006
9 -945.78069105 0.595809 4805.523
10 -945.78069105 0.595809 4805.523
11 -945.78056737 0.599175 4832.669
12 -945.78056737 0.599175 4832.669
13 -945.74641148 1.528603 12329.019
14 -945.74641148 1.528603 12329.019
15 -945.73354139 1.878816 15153.677
16 -945.73354139 1.878816 15153.677
17 -945.71082448 2.496975 20139.462
18 -945.71082448 2.496975 20139.462
19 -945.70651242 2.614312 21085.851
20 -945.70651242 2.614312 21085.851
21 -945.70296716 2.710784 21863.946
22 -945.70296716 2.710784 21863.946
23 -945.69883282 2.823285 22771.328
24 -945.69883282 2.823285 22771.328
25 -945.68671425 3.153048 25431.048
26 -945.68671425 3.153048 25431.048
27 -945.67822734 3.383988 27293.708
28 -945.67822734 3.383988 27293.708
29 -945.66149281 3.839358 30966.514
30 -945.66149281 3.839358 30966.514
31 -945.65985760 3.883855 31325.402
32 -945.65985760 3.883855 31325.402
33 -945.65046134 4.139540 33387.641
34 -945.65046134 4.139540 33387.641
35 -945.57329268 6.239406 50324.205
36 -945.57329268 6.239406 50324.205
37 -945.56381164 6.497398 52405.053
38 -945.56381164 6.497398 52405.053
39 -945.56218424 6.541682 52762.225
40 -945.56218424 6.541682 52762.225
41 -945.56060918 6.584541 53107.910
42 -945.56060918 6.584541 53107.910
43 -945.53431502 7.300042 58878.813
44 -945.53431502 7.300042 58878.813
45 -945.52713187 7.495505 60455.331
46 -945.52713187 7.495505 60455.331
47 -945.52694319 7.500640 60496.741
48 -945.52694319 7.500640 60496.741
49 -945.52549857 7.539950 60813.799
50 -945.52549857 7.539950 60813.799
51 -945.52026425 7.682383 61962.600
52 -945.52026425 7.682383 61962.600
53 -945.51818193 7.739046 62419.616
54 -945.51818193 7.739046 62419.616
55 -945.51794505 7.745492 62471.605
56 -945.51794505 7.745492 62471.605
57 -945.51283857 7.884446 63592.349
58 -945.51283857 7.884446 63592.349
59 -945.51267892 7.888790 63627.387
60 -945.51267892 7.888790 63627.387
61 -945.49759381 8.299277 66938.187
62 -945.49759381 8.299277 66938.187
63 -945.49758979 8.299386 66939.068
64 -945.49758979 8.299386 66939.068
65 -945.49428425 8.389335 67664.551
66 -945.49428425 8.389335 67664.551
67 -945.49326497 8.417071 67888.257
68 -945.49326497 8.417071 67888.257
69 -945.49325160 8.417435 67891.192
70 -945.49325160 8.417435 67891.192
71 -945.49223827 8.445009 68113.592
72 -945.49223827 8.445009 68113.592
73 -945.47907134 8.803299 71003.398
74 -945.47907134 8.803299 71003.398
75 -945.47776495 8.838848 71290.118
76 -945.47776495 8.838848 71290.118
77 -945.47739765 8.848842 71370.731
78 -945.47739765 8.848842 71370.731
79 -945.47690959 8.862123 71477.847
80 -945.47690959 8.862123 71477.847
81 -945.47577783 8.892920 71726.239
82 -945.47577783 8.892920 71726.239
83 -945.47481240 8.919191 71938.129
84 -945.47481240 8.919191 71938.129
85 -945.46820108 9.099094 73389.146
86 -945.46820108 9.099094 73389.146
87 -945.46775561 9.111216 73486.914
88 -945.46775561 9.111216 73486.914
89 -945.46696613 9.132699 73660.185
90 -945.46696613 9.132699 73660.185
91 -945.46692327 9.133865 73669.591
92 -945.46692327 9.133865 73669.591
93 -945.45054842 9.579447 77263.457
94 -945.45054842 9.579447 77263.457
95 -945.45054120 9.579644 77265.039
96 -945.45054120 9.579644 77265.039
97 -945.44634206 9.693908 78186.646
98 -945.44634206 9.693908 78186.646
99 -945.44630824 9.694829 78194.069
100 -945.44630824 9.694829 78194.069
101 -945.43983752 9.870906 79614.227
102 -945.43983752 9.870906 79614.227
103 -945.43512537 9.999130 80648.424
104 -945.43512537 9.999130 80648.424
105 -945.43424163 10.023178 80842.383
106 -945.43424163 10.023178 80842.383
107 -945.43353046 10.042530 80998.467
108 -945.43353046 10.042530 80998.467
109 -945.43345211 10.044662 81015.662
110 -945.43345211 10.044662 81015.662
111 -945.42913488 10.162139 81963.185
112 -945.42913488 10.162139 81963.185
113 -945.42877154 10.172026 82042.927
114 -945.42877154 10.172026 82042.927
115 -945.42843415 10.181207 82116.977
116 -945.42843415 10.181207 82116.977
117 -945.42581113 10.252583 82692.664
118 -945.42581113 10.252583 82692.664
119 -945.42151621 10.369454 83635.289
120 -945.42151621 10.369454 83635.289
121 -945.42102735 10.382756 83742.581
122 -945.42102735 10.382756 83742.581
123 -945.41836107 10.455310 84327.763
124 -945.41836107 10.455310 84327.763
125 -945.41811874 10.461904 84380.949
126 -945.41811874 10.461904 84380.949
127 -945.40289429 10.876182 87722.328
128 -945.40289429 10.876182 87722.328
129 -945.39673117 11.043889 89074.976
130 -945.39673117 11.043889 89074.976
131 -945.39567308 11.072681 89307.201
132 -945.39567308 11.072681 89307.201
133 -945.39493686 11.092715 89468.783
134 -945.39493686 11.092715 89468.783
135 -945.39255523 11.157522 89991.489
136 -945.39255523 11.157522 89991.489
137 -945.38923021 11.248001 90721.247
138 -945.38923021 11.248001 90721.247
139 -945.38242314 11.433230 92215.226
140 -945.38242314 11.433230 92215.226
141 -945.37933342 11.517306 92893.341
142 -945.37933342 11.517306 92893.341
143 -945.37912359 11.523016 92939.394
144 -945.37912359 11.523016 92939.394
145 -945.37780044 11.559020 93229.791
146 -945.37780044 11.559020 93229.791
147 -945.37623773 11.601544 93572.768
148 -945.37623773 11.601544 93572.768
149 -945.37586305 11.611740 93655.000
150 -945.37586305 11.611740 93655.000
151 -945.36849553 11.812220 95271.983
152 -945.36849553 11.812220 95271.983
153 -945.36739573 11.842147 95513.361
154 -945.36739573 11.842147 95513.361
155 -945.36323262 11.955431 96427.059
156 -945.36323262 11.955431 96427.059
157 -945.35843758 12.085911 97479.448
158 -945.35843758 12.085911 97479.448
159 -945.35759839 12.108746 97663.629
160 -945.35759839 12.108746 97663.629
161 -945.35743718 12.113133 97699.012
162 -945.35743718 12.113133 97699.012
163 -945.35473434 12.186681 98292.216
164 -945.35473434 12.186681 98292.216
165 -945.35198551 12.261481 98895.515
166 -945.35198551 12.261481 98895.515
167 -945.35121067 12.282565 99065.572
168 -945.35121067 12.282565 99065.572
169 -945.35096134 12.289350 99120.293
170 -945.35096134 12.289350 99120.293
171 -945.34903950 12.341645 99542.088
172 -945.34903950 12.341645 99542.088
173 -945.34806058 12.368283 99756.936
174 -945.34806058 12.368283 99756.936
175 -945.34782472 12.374701 99808.702
176 -945.34782472 12.374701 99808.702
177 -945.34494872 12.452961 100439.911
178 -945.34494872 12.452961 100439.911
179 -945.34482476 12.456334 100467.117
180 -945.34482476 12.456334 100467.117
181 -945.34476190 12.458045 100480.913
182 -945.34476190 12.458045 100480.913
183 -945.32454680 13.008126 104917.614
184 -945.32454680 13.008126 104917.614
185 -945.31885915 13.162895 106165.911
186 -945.31885915 13.162895 106165.911
187 -945.31703216 13.212610 106566.888
188 -945.31703216 13.212610 106566.888
189 -945.31702003 13.212940 106569.550
190 -945.31702003 13.212940 106569.550
191 -945.31428801 13.287282 107169.159
192 -945.31428801 13.287282 107169.159
193 -945.31428019 13.287495 107170.876
194 -945.31428019 13.287495 107170.876
195 -945.30746467 13.472954 108666.709
196 -945.30746467 13.472954 108666.709
197 -945.30593611 13.514549 109002.190
198 -945.30593611 13.514549 109002.190
199 -945.30487714 13.543364 109234.606
200 -945.30487714 13.543364 109234.606
201 -945.30417402 13.562497 109388.923
202 -945.30417402 13.562497 109388.923
203 -945.30411852 13.564008 109401.103
204 -945.30411852 13.564008 109401.103
205 -945.30096464 13.649829 110093.300
206 -945.30096464 13.649829 110093.300
207 -945.29981926 13.680996 110344.683
208 -945.29981926 13.680996 110344.683
209 -945.29561014 13.795532 111268.478
210 -945.29561014 13.795532 111268.478
211 -945.29550339 13.798437 111291.907
212 -945.29550339 13.798437 111291.907
213 -945.29542376 13.800604 111309.383
214 -945.29542376 13.800604 111309.383
215 -945.29451156 13.825426 111509.588
216 -945.29451156 13.825426 111509.588
217 -945.29248519 13.880567 111954.324
218 -945.29248519 13.880567 111954.324
219 -945.28867975 13.984118 112789.521
220 -945.28867975 13.984118 112789.521
221 -945.28276762 14.144995 114087.084
222 -945.28276762 14.144995 114087.084
223 -945.26311333 14.679816 118400.703
224 -945.26311333 14.679816 118400.703
225 -945.26309100 14.680423 118405.604
226 -945.26309100 14.680423 118405.604
227 -945.26272348 14.690424 118486.265
228 -945.26272348 14.690424 118486.265
229 -945.26241996 14.698683 118552.881
230 -945.26241996 14.698683 118552.881
231 -945.26236786 14.700101 118564.315
232 -945.26236786 14.700101 118564.315
233 -945.26205658 14.708571 118632.633
234 -945.26205658 14.708571 118632.633
235 -945.26201995 14.709568 118640.673
236 -945.26201995 14.709568 118640.673
237 -945.26111836 14.734102 118838.549
238 -945.26111836 14.734102 118838.549
239 -945.25949380 14.778308 119195.098
240 -945.25949380 14.778308 119195.098
241 -945.25944230 14.779709 119206.401
242 -945.25944230 14.779709 119206.401
243 -945.24470822 15.180644 122440.159
244 -945.24470822 15.180644 122440.159
245 -945.24470004 15.180867 122441.954
246 -945.24470004 15.180867 122441.954
247 -945.24469728 15.180942 122442.558
248 -945.24469728 15.180942 122442.558
249 -945.23756887 15.374916 124007.063
250 -945.23756887 15.374916 124007.063
251 -945.22831154 15.626821 126038.813
252 -945.22831154 15.626821 126038.813
253 -945.22114855 15.821735 127610.908
254 -945.22114855 15.821735 127610.908
255 -945.22023199 15.846676 127812.070
256 -945.22023199 15.846676 127812.070
257 -945.21665919 15.943897 128596.208
258 -945.21665919 15.943897 128596.208
259 -945.21513865 15.985273 128929.927
260 -945.21513865 15.985273 128929.927
261 -945.21404221 16.015109 129170.570
262 -945.21404221 16.015109 129170.570
263 -945.21404098 16.015142 129170.839
264 -945.21404098 16.015142 129170.839
265 -945.19491191 16.535671 133369.184
266 -945.19491191 16.535671 133369.184
267 -945.18980469 16.674645 134490.091
268 -945.18980469 16.674645 134490.091
269 -945.18676217 16.757436 135157.845
270 -945.18676217 16.757436 135157.845
271 -945.18024734 16.934714 136587.685
272 -945.18024734 16.934714 136587.685
273 -945.16396501 17.377779 140161.244
274 -945.16396501 17.377779 140161.244
275 -945.16320918 17.398346 140327.130
276 -945.16320918 17.398346 140327.130
277 -945.16320845 17.398366 140327.290
278 -945.16320845 17.398366 140327.290
279 -945.14923993 17.778469 143393.026
280 -945.14923993 17.778469 143393.026
281 -945.14923965 17.778476 143393.087
282 -945.14923965 17.778476 143393.087
283 -945.13499563 18.166076 146519.289
284 -945.13499563 18.166076 146519.289
285 -945.13438848 18.182597 146652.542
286 -945.13438848 18.182597 146652.542
287 -945.13040428 18.291013 147526.972
288 -945.13040428 18.291013 147526.972
289 -945.12814872 18.352390 148022.010
290 -945.12814872 18.352390 148022.010
291 -945.12601079 18.410566 148491.232
292 -945.12601079 18.410566 148491.232
293 -945.12601078 18.410566 148491.234
294 -945.12601078 18.410566 148491.234
295 -945.11475393 18.716880 150961.828
296 -945.11475393 18.716880 150961.828
297 -945.10809408 18.898104 152423.497
298 -945.10809408 18.898104 152423.497
299 -945.09925432 19.138646 154363.599
300 -945.09925432 19.138646 154363.599
301 -945.09925341 19.138671 154363.800
302 -945.09925341 19.138671 154363.800
303 -945.09838921 19.162187 154553.468
304 -945.09838921 19.162187 154553.468
305 -945.09697283 19.200729 154864.329
306 -945.09697283 19.200729 154864.329
307 -945.09560513 19.237946 155164.504
308 -945.09560513 19.237946 155164.504
309 -945.08856259 19.429583 156710.163
310 -945.08856259 19.429583 156710.163
311 -945.08828266 19.437200 156771.600
312 -945.08828266 19.437200 156771.600
313 -945.08434100 19.544458 157636.695
314 -945.08434100 19.544458 157636.695
315 -945.08433993 19.544488 157636.930
316 -945.08433993 19.544488 157636.930
317 -945.08335461 19.571299 157853.183
318 -945.08335461 19.571299 157853.183
319 -945.08228754 19.600336 158087.377
320 -945.08228754 19.600336 158087.377
321 -945.06300010 20.125174 162320.480
322 -945.06300010 20.125174 162320.480
323 -945.05468779 20.351363 164144.822
324 -945.05468779 20.351363 164144.822
325 -945.05468724 20.351378 164144.941
326 -945.05468724 20.351378 164144.941
327 -945.03366559 20.923406 168758.660
328 -945.03366559 20.923406 168758.660
329 -945.02987972 21.026425 169589.563
330 -945.02987972 21.026425 169589.563
331 -945.01939403 21.311755 171890.906
332 -945.01939403 21.311755 171890.906
333 -945.01184085 21.517288 173548.639
334 -945.01184085 21.517288 173548.639
335 -945.01184027 21.517304 173548.766
336 -945.01184027 21.517304 173548.766
337 -945.00690996 21.651464 174630.843
338 -945.00690996 21.651464 174630.843
339 -945.00533914 21.694208 174975.599
340 -945.00533914 21.694208 174975.599
341 -944.98982271 22.116432 178381.061
342 -944.98982271 22.116432 178381.061
343 -944.96010410 22.925116 184903.541
344 -944.96010410 22.925116 184903.541
345 -944.96010369 22.925128 184903.633
346 -944.96010369 22.925128 184903.633
347 -944.95957927 22.939398 185018.730
348 -944.95957927 22.939398 185018.730
349 -944.94968211 23.208713 187190.905
350 -944.94968211 23.208713 187190.905
351 -944.94851412 23.240496 187447.250
352 -944.94851412 23.240496 187447.250
353 -944.94522235 23.330069 188169.709
354 -944.94522235 23.330069 188169.709
355 -944.94317514 23.385777 188619.020
356 -944.94317514 23.385777 188619.020
357 -944.93743523 23.541968 189878.784
358 -944.93743523 23.541968 189878.784
359 -944.91426523 24.172455 194964.010
360 -944.91426523 24.172455 194964.010
361 -944.89769615 24.623323 198600.504
362 -944.89769615 24.623323 198600.504
363 -944.86449332 25.526818 205887.682
364 -944.86449332 25.526818 205887.682
365 -944.83166236 26.420194 213093.247
366 -944.83166236 26.420194 213093.247
367 -944.76498156 28.234671 227727.990
368 -944.76498156 28.234671 227727.990
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385 -944.59915463 32.747052 264122.795
386 -944.59915463 32.747052 264122.795
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388 -944.59336658 32.904552 265393.125
389 -944.59144751 32.956773 265814.312
390 -944.59144751 32.956773 265814.312Offline
#2 2019-03-26 12:45:58
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: SOC energies
Are you sure you got the right states? What the energy differences of the spin-free states?
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#3 2019-03-27 22:10:14
- bass
- Member
- Registered: 2018-12-05
- Posts: 11
Re: SOC energies
Thank you Ignacio for reply, but how can i ensure about the right states?
the max. energy differences of the spin-free states around 30 eV
Thanks again
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#4 2019-03-28 09:21:13
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: SOC energies
Only you know what the "right state" should look like. Are you looking for core-excited state? Then look at the natural orbitals and occupations, the CI coefficients, the difference and transition density matrices (see the WFA module). I'm pretty sure if the spin-free states differ by 30 eV you will never get 700 eV in spin-orbit-coupled states (in fact, you still get around 30 eV).
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