Количество переходов в TDDFT

[AlexKsen]

Добрый день. Коллеги поделитесь опытом, до какой силы осциллятора рассматривать переходы. Нужно ли смотреть артефакты с f=0.001 - 0.006?

STATE # 1 ENERGY = 2.904017 EV
OSCILLATOR STRENGTH = 0.661119
LAMBDA DIAGNOSTIC = 0.708 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = A
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
87 104 0.043849 0.000828
102 104 -0.079159 -0.007645
103 104 0.990430 -0.072223
98 108 0.057289 0.015215
99 108 0.033320 0.006696
102 110 -0.039671 -0.022001

STATE # 2 ENERGY = 4.038370 EV
OSCILLATOR STRENGTH = 0.061834
LAMBDA DIAGNOSTIC = 0.629 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = A
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
87 104 -0.032436 -0.001539
101 104 0.126068 -0.006251
102 104 0.981631 -0.036090
103 104 0.085872 -0.018607
101 108 0.065248 -0.018758

STATE # 3 ENERGY = 4.317570 EV
OSCILLATOR STRENGTH = 0.073330
LAMBDA DIAGNOSTIC = 0.639 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = A
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
98 104 -0.064003 0.006890
99 104 -0.076829 0.006078
101 104 -0.980663 0.034851
102 104 0.127331 -0.002868
102 108 -0.058880 0.026709
103 116 -0.037620 -0.016077

STATE # 4 ENERGY = 5.198891 EV
OSCILLATOR STRENGTH = 0.402140
LAMBDA DIAGNOSTIC = 0.478 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = A
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
92 104 0.030383 -0.002860
98 104 0.471556 -0.038612
99 104 0.786314 -0.024022
100 104 0.334381 -0.006998
101 104 -0.089443 -0.001332
98 106 -0.037669 -0.001849
99 106 0.067746 -0.000667
100 106 0.032481 0.000422
98 107 0.050604 -0.000651
99 107 -0.082382 0.000663
100 107 -0.049141 -0.002001
102 108 -0.039015 -0.004838
103 108 0.003372 -0.033666
101 110 -0.039124 -0.011701
103 116 -0.032582 0.000014

STATE # 5 ENERGY = 5.606915 EV
OSCILLATOR STRENGTH = 0.035267
LAMBDA DIAGNOSTIC = 0.591 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = A
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
83 104 -0.042096 0.001143
91 104 -0.055754 0.002102
94 104 0.102098 -0.000441
96 104 -0.051068 0.000095
98 104 0.822428 -0.023461
99 104 -0.308602 -0.011873
100 104 -0.312728 -0.002753
98 105 -0.035568 0.000444
99 105 0.062813 -0.001886
98 106 0.078322 -0.002062
99 106 -0.139329 0.003872
100 106 -0.049862 0.002874
98 107 -0.107958 0.001271
99 107 0.185069 -0.005808
100 107 0.076879 -0.002972
99 108 -0.035318 0.000558
99 109 0.039456 -0.000504

STATE # 6 ENERGY = 5.730684 EV
OSCILLATOR STRENGTH = 0.002496
LAMBDA DIAGNOSTIC = 0.236 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = A
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
93 104 -0.054731 0.000253
96 104 -0.063955 0.000294
97 104 -0.178703 0.000553
98 104 0.121025 -0.001222
99 104 -0.420460 0.000499
100 104 0.864865 -0.000560
99 106 -0.050149 0.001840
98 107 -0.037173 0.000466
99 107 0.079085 -0.001665
100 107 -0.033841 0.005091

STATE # 7 ENERGY = 6.017209 EV
OSCILLATOR STRENGTH = 0.006183
LAMBDA DIAGNOSTIC = 0.439 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = A
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
96 104 0.046048 -0.000209
89 105 0.042573 0.000039
90 105 -0.031546 0.000357
97 105 -0.534632 0.011589
98 105 -0.051745 0.000889
99 105 0.280124 -0.004565
100 105 -0.729755 0.011697
97 106 -0.068623 0.001928
100 106 -0.073091 0.001389
97 107 0.129743 -0.003187
99 107 -0.037024 0.000657
100 107 0.157081 -0.002671
100 108 -0.032208 0.000547
97 111 0.039528 -0.001112
100 111 0.039607 -0.000781
97 112 -0.055202 0.001553
100 112 -0.057346 0.001009
97 114 0.038585 -0.001181
100 114 0.040057 -0.000686
97 115 -0.034160 0.001080
100 115 -0.034106 0.000581
97 124 -0.032346 0.000953
97 126 0.038725 -0.001154

STATE # 8 ENERGY = 6.026139 EV
OSCILLATOR STRENGTH = 0.000550
LAMBDA DIAGNOSTIC = 0.462 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = A
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
69 104 -0.104256 0.001844
71 104 -0.077945 0.001346
86 104 -0.073314 0.000419
87 104 0.044519 -0.000113
88 104 -0.047961 0.000001
93 104 -0.086732 0.000594
94 104 0.031110 -0.000360
96 104 -0.943892 0.004106
97 104 -0.042038 0.000228
100 104 -0.059213 -0.000085
97 105 -0.032180 0.000783
100 105 -0.052377 0.000712
98 106 -0.053604 0.000877
99 106 0.101292 -0.001806
98 107 0.071006 -0.001177
99 107 -0.130495 0.002293
94 108 0.081467 -0.001155
93 110 0.041179 -0.000846

STATE # 9 ENERGY = 6.123462 EV
OSCILLATOR STRENGTH = 0.000306
LAMBDA DIAGNOSTIC = 0.432 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = A
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
83 104 -0.036559 0.000270
91 104 -0.052274 0.000706
94 104 0.107438 -0.001040
96 104 0.195366 -0.000803
98 104 0.208545 0.001359
99 104 -0.265345 -0.000113
100 104 -0.043632 -0.001321
98 105 0.100579 -0.001553
99 105 -0.184929 0.002554
100 105 -0.079466 0.001027
97 106 0.032509 0.000518
98 106 -0.235102 0.004505
99 106 0.442001 -0.005919
100 106 0.144285 -0.004065
102 106 -0.042465 0.000597
103 106 -0.053242 0.000249
94 107 -0.034464 0.000794
97 107 -0.042876 0.000167
98 107 0.292017 -0.005342
99 107 -0.541341 0.008340
100 107 -0.166061 0.003881
102 107 0.048336 -0.000734
103 107 0.043468 -0.000592
98 108 -0.041314 0.000553
99 108 0.075532 -0.001496
98 109 0.059335 -0.000959
99 109 -0.105553 0.001350
100 109 -0.036317 0.002457
98 110 -0.065711 0.000747
99 110 0.108270 -0.001797
100 110 0.033374 -0.001606
99 112 -0.051205 0.000834
99 113 0.051069 -0.000706
99 114 0.032814 -0.000106
99 117 -0.037222 0.000351
98 123 -0.031897 0.000482
99 123 0.051002 -0.001789
99 124 -0.031516 0.000276
99 126 -0.031865 -0.000517
99 128 0.042396 -0.000937

STATE # 10 ENERGY = 6.272247 EV
OSCILLATOR STRENGTH = 0.148442
LAMBDA DIAGNOSTIC = 0.715 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = A
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
98 104 -0.009027 0.033007
103 107 -0.215791 0.005445
103 108 -0.951623 0.031210
98 110 -0.055597 0.005939
99 110 -0.031398 0.004941
101 110 0.083376 0.009980
101 111 -0.043678 -0.004893
103 112 0.042895 -0.003753
103 113 -0.034622 0.003141
102 115 0.047389 0.007326
102 116 0.070490 0.012044

SUMMARY OF TDDFT RESULTS

STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR
HARTREE EV X Y Z STRENGTH
0 A -1352.9549985532 0.000
1 A -1352.8482778926 2.904 -3.0373 0.2109 -0.1501 0.661
2 A -1352.8065911853 4.038 -0.7821 0.1036 -0.0500 0.062
3 A -1352.7963307506 4.318 -0.0517 -0.8298 -0.0439 0.073
4 A -1352.7639428127 5.199 -0.3154 -1.7263 0.2789 0.402
5 A -1352.7489481980 5.607 0.0349 -0.4987 -0.0825 0.035
6 A -1352.7443997814 5.731 -0.1160 -0.0628 -0.0197 0.002
7 A -1352.7338701954 6.017 -0.1447 -0.1007 -0.1041 0.006
8 A -1352.7335419935 6.026 0.0608 0.0031 0.0047 0.001
9 A -1352.7299654550 6.123 -0.0294 0.0342 -0.0004 0.000
10 A -1352.7244977189 6.272 0.0253 0.9802 -0.0677 0.148

SELECTING EXCITED STATE IROOT= 1 AT E= -1352.8482778926
AS THE STATE OF INTEREST

[Гесс]

Добрый день. Коллеги поделитесь опытом, до какой силы осциллятора рассматривать переходы. Нужно ли смотреть артефакты с f=0.001 - 0.006?

Да у вас кроме 1, 4 и чуть-чуть 10ого ничего и видно не будет.
Я не сталкивался с гамессовской Лямбда диангостикой но как то странно выглядит что уже первое возбужденное состояние названо ридбергом или переносом заряда. Энергия ионизации у вашей молекулы какая?

[AlexKsen]

Энергия ионизации у вашей молекулы какая?

Гесс, энергию ионизации не считал.

out https://cloud.mail.ru/public/Fx9E/nnQPHaAeW

[AlexKsen]

А так, до какого значения f принято рассматривать переходы.