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sfBSE/output/H2/BSE/h2_bse_28.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000135 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.620588 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 3.4959933321
------------------
Nuclear repulsion energy = 0.2860417355
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 1.211 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9215282147 | -0.4974340875 | 1.000000 |
| 2 | -0.9534157872 | -0.4587842586 | 0.029148 |
| 3 | -0.9621682453 | -0.4620669010 | 0.032557 |
| 4 | -0.9730732547 | -0.4819814783 | 0.037017 |
| 5 | -0.9855040511 | -0.5105699900 | 0.036128 |
| 6 | -0.9958637900 | -0.5402140585 | 0.029694 |
| 7 | -1.0021716322 | -0.5645440504 | 0.021069 |
| 8 | -1.0051611230 | -0.5815172058 | 0.013500 |
| 9 | -1.0063559006 | -0.5922491788 | 0.008132 |
| 10 | -1.0067858664 | -0.5986729724 | 0.004732 |
| 11 | -1.0069314143 | -0.6024046409 | 0.002702 |
| 12 | -1.0069789962 | -0.6045368706 | 0.001528 |
| 13 | -1.0069942487 | -0.6057439273 | 0.000859 |
| 14 | -1.0069990842 | -0.6064236335 | 0.000482 |
| 15 | -1.0070006078 | -0.6068052218 | 0.000270 |
| 16 | -1.0070010861 | -0.6070190719 | 0.000151 |
| 17 | -1.0070012360 | -0.6071387977 | 0.000084 |
| 18 | -1.0070012830 | -0.6072057885 | 0.000047 |
| 19 | -1.0070012976 | -0.6072432599 | 0.000026 |
| 20 | -1.0070013022 | -0.6072642156 | 0.000015 |
| 21 | -1.0070013037 | -0.6072759337 | 0.000008 |
| 22 | -1.0070013041 | -0.6072824859 | 0.000005 |
| 23 | -1.0070013043 | -0.6072861494 | 0.000003 |
| 24 | -1.0070013043 | -0.6072881978 | 0.000001 |
| 25 | -1.0070013043 | -0.6072893430 | 0.000001 |
| 26 | -1.0070013043 | -0.6072899834 | 0.000000 |
| 27 | -1.0070013043 | -0.6072903414 | 0.000000 |
| 28 | -1.0070013043 | -0.6072905416 | 0.000000 |
| 29 | -1.0070013043 | -0.6072906535 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5903305805 au
One-electron a energy: -0.7951652902 au
One-electron b energy: -0.7951652902 au
Kinetic energy: 0.9627001948 au
Kinetic a energy: 0.4813500974 au
Kinetic b energy: 0.4813500974 au
Potential energy: -2.5530307752 au
Potential a energy: -1.2765153876 au
Potential b energy: -1.2765153876 au
-------------------------------------------------
Two-electron energy: 0.2972875407 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.2972875407 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9045781941 au
Hartree aa energy: 0.3036453267 au
Hartree ab energy: 0.2972875407 au
Hartree bb energy: 0.3036453267 au
Exchange energy: -0.6072906535 au
Exchange a energy: -0.3036453267 au
Exchange b energy: -0.3036453267 au
-------------------------------------------------
Electronic energy: -1.2930430398 au
Nuclear repulsion: 0.2860417355 au
UHF energy: -1.0070013043 au
-------------------------------------------------
UHF HOMO a energy: -13.547943 eV
UHF LUMO a energy: 1.653443 eV
UHF HOMOa-LUMOa gap: 15.201385 eV
-------------------------------------------------
UHF HOMO b energy: -13.547943 eV
UHF LUMO b energy: 1.653443 eV
UHF HOMOb-LUMOb gap : 15.201385 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.097120
<S**2> (exact) : 0.000000
<S**2> : 0.849478
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 0.000000 0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.98925633 -0.23426122 -0.09914974 0.11730129 0.00000000
2 0.00723485 -0.01057461 -0.25189830 -0.06836699 0.00000000
3 0.00692227 0.03387384 2.58492779 0.58937693 0.00000000
4 0.00066055 -0.35937198 -2.16958702 -1.01787889 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.49581559
6 0.00000000 0.00000000 0.00000000 0.00000000 0.27576028
7 -0.00056183 -0.00933692 0.03880518 -0.15022838 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.78613357
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.99340299
10 0.00148475 0.04558860 -0.13198605 0.53904748 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 1.00169503
12 0.00000000 0.00000000 0.00000000 0.00000000 0.55711781
13 -0.00517096 0.01520790 0.07720318 -0.29313983 0.00000000
14 -0.00080131 -0.00007513 -0.02313940 -0.00287867 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00088272
17 -0.00080131 -0.00007513 -0.02313940 -0.00287867 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00049095
19 -0.00066035 -0.00090216 -0.02089294 -0.00666041 0.00000000
20 -0.00041295 -0.00702831 -0.26706790 -0.06099387 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00254363
23 -0.00041295 -0.00702831 -0.26706790 -0.06099387 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00141470
25 -0.00175047 0.00093717 -0.28532184 -0.03758661 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.72322327
27 0.00000000 0.00000000 0.00000000 0.00000000 0.17988664
28 -0.00023194 -0.00770105 0.02432660 -0.09939049 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.32343528
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.32078154
32 0.00000000 0.00000000 0.00000000 0.00000000 0.40223876
33 -0.00023194 -0.00770105 0.02432660 -0.09939049 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.17841070
35 -0.00078960 -0.01501062 0.05181350 -0.21393651 0.00000000
36 -0.12119799 0.74367335 -0.05104923 -0.05110164 0.00000000
37 0.01045061 0.02497792 -0.05265240 0.36289380 0.00000000
38 0.03106399 -0.77416069 0.55518752 -2.90614752 0.00000000
39 0.02004644 1.02112205 0.14161135 2.22213180 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.36066120
41 0.00000000 0.00000000 0.00000000 0.00000000 0.20059078
42 0.00090744 -0.01218323 -0.10732677 0.00829207 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.30869876
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.72786564
45 0.00168146 0.04741966 0.38996941 -0.02482328 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.67148308
47 0.00000000 0.00000000 0.00000000 0.00000000 0.37346216
48 0.00900234 -0.02161499 -0.18134085 0.00749660 0.00000000
49 -0.00047033 0.00852181 -0.00651716 0.02337416 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00060936
52 -0.00047033 0.00852181 -0.00651716 0.02337416 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00033891
54 -0.00047387 0.00821088 -0.00275242 0.02209540 0.00000000
55 -0.00046928 0.07733684 -0.05640025 0.30756982 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00115621
58 -0.00046928 0.07733684 -0.05640025 0.30756982 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00064305
60 -0.00257240 0.07921839 -0.08319953 0.32159284 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.52897230
62 0.00000000 0.00000000 0.00000000 0.00000000 0.13157078
63 -0.00002886 -0.00848945 -0.07162937 0.00388663 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.23656360
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.23295162
67 0.00000000 0.00000000 0.00000000 0.00000000 0.29420121
68 -0.00002886 -0.00848945 -0.07162937 0.00388663 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.12956189
70 0.00042832 -0.01875269 -0.15247497 0.00847840 0.00000000
6 7 8 9 10
1 0.00000000 0.04787356 0.00000000 0.00000000 0.47080160
2 0.00000000 0.05307611 0.00000000 0.00000000 0.06005132
3 0.00000000 -0.63123777 0.00000000 0.00000000 -0.57493677
4 0.00000000 0.28260890 0.00000000 0.00000000 0.93506415
5 -0.27576028 0.00000000 -0.44789368 -0.05569337 0.00000000
6 0.49581559 0.00000000 -0.05569337 0.44789368 0.00000000
7 0.00000000 0.47986333 0.00000000 0.00000000 0.67967452
8 0.99340299 0.00000000 1.62239579 0.20173692 0.00000000
9 -1.78613357 0.00000000 0.20173692 -1.62239579 0.00000000
10 0.00000000 -1.72187886 0.00000000 0.00000000 -2.50156651
11 -0.55711781 0.00000000 -0.99492814 -0.12371441 0.00000000
12 1.00169503 0.00000000 -0.12371441 0.99492814 0.00000000
13 0.00000000 1.01097588 0.00000000 0.00000000 1.85685008
14 0.00000000 0.00445620 0.00000000 0.00000000 0.00887941
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00049095 0.00000000 -0.00167905 -0.00020878 0.00000000
17 0.00000000 0.00445620 0.00000000 0.00000000 0.00887941
18 0.00088272 0.00000000 -0.00020878 0.00167905 0.00000000
19 0.00000000 0.00991179 0.00000000 0.00000000 0.00430153
20 0.00000000 0.07519038 0.00000000 0.00000000 0.07015772
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00141470 0.00000000 0.01281129 0.00159302 0.00000000
23 0.00000000 0.07519038 0.00000000 0.00000000 0.07015772
24 -0.00254363 0.00000000 0.00159302 -0.01281129 0.00000000
25 0.00000000 0.02124498 0.00000000 0.00000000 0.11295505
26 -0.40223876 0.00000000 -0.64672743 -0.08041737 0.00000000
27 0.32343528 0.00000000 -0.03596374 0.28922530 0.00000000
28 0.00000000 0.30910273 0.00000000 0.00000000 0.43259520
29 -0.17988664 0.00000000 -0.28922530 -0.03596374 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.17841070 0.00000000 -0.29341864 -0.03648516 0.00000000
32 0.72322327 0.00000000 -0.08041737 0.64672743 0.00000000
33 0.00000000 0.30910273 0.00000000 0.00000000 0.43259520
34 0.32078154 0.00000000 -0.03648516 0.29341864 0.00000000
35 0.00000000 0.68619947 0.00000000 0.00000000 0.99073565
36 0.00000000 -0.02660455 0.00000000 0.00000000 -0.30107809
37 0.00000000 0.11517644 0.00000000 0.00000000 0.02934529
38 0.00000000 -0.96815202 0.00000000 0.00000000 0.14807727
39 0.00000000 0.37792247 0.00000000 0.00000000 -0.88450386
40 -0.20059078 0.00000000 0.66452730 0.08263070 0.00000000
41 0.36066120 0.00000000 0.08263070 -0.66452730 0.00000000
42 0.00000000 -0.43401633 0.00000000 0.00000000 0.78765030
43 0.72786564 0.00000000 -2.42368114 -0.30137281 0.00000000
44 -1.30869876 0.00000000 -0.30137281 2.42368114 0.00000000
45 0.00000000 1.56856446 0.00000000 0.00000000 -2.90716932
46 -0.37346216 0.00000000 1.36245281 0.16941430 0.00000000
47 0.67148308 0.00000000 0.16941430 -1.36245281 0.00000000
48 0.00000000 -0.82294975 0.00000000 0.00000000 2.01279014
49 0.00000000 0.00609111 0.00000000 0.00000000 -0.00529189
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00033891 0.00000000 -0.00134910 -0.00016775 0.00000000
52 0.00000000 0.00609111 0.00000000 0.00000000 -0.00529189
53 -0.00060936 0.00000000 -0.00016775 0.00134910 0.00000000
54 0.00000000 0.01228084 0.00000000 0.00000000 -0.00202916
55 0.00000000 0.11216027 0.00000000 0.00000000 -0.01346257
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00064305 0.00000000 0.00874860 0.00108784 0.00000000
58 0.00000000 0.11216027 0.00000000 0.00000000 -0.01346257
59 0.00115621 0.00000000 0.00108784 -0.00874860 0.00000000
60 0.00000000 0.05407521 0.00000000 0.00000000 -0.04777947
61 -0.29420121 0.00000000 0.96516215 0.12001316 0.00000000
62 0.23656360 0.00000000 0.05367152 -0.43163363 0.00000000
63 0.00000000 -0.28115224 0.00000000 0.00000000 0.50363473
64 -0.13157078 0.00000000 0.43163363 0.05367152 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.12956189 0.00000000 0.43468019 0.05405034 0.00000000
67 0.52897230 0.00000000 0.12001316 -0.96516215 0.00000000
68 0.00000000 -0.28115224 0.00000000 0.00000000 0.50363473
69 0.23295162 0.00000000 0.05405034 -0.43468019 0.00000000
70 0.00000000 -0.62111848 0.00000000 0.00000000 1.14603024
11 12 13 14 15
1 2.77211916 -0.62611577 -0.03346764 0.00000000 0.00000000
2 1.36030087 -0.50469166 -0.05337153 0.00000000 0.00000000
3 -6.77022254 2.17714594 0.35247269 0.00000000 0.00000000
4 0.63154406 -0.37390016 -0.05148583 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.79530978 -1.04661829
6 0.00000000 0.00000000 0.00000000 -1.04661829 1.79530978
7 -0.14636736 0.14599297 1.42934333 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 6.80773095 3.96872775
9 0.00000000 0.00000000 0.00000000 3.96872775 -6.80773095
10 0.54150925 -0.57750939 -5.38652407 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -1.29294675 -0.75375388
12 0.00000000 0.00000000 0.00000000 -0.75375388 1.29294675
13 -0.34833477 0.58554755 1.09519430 0.00000000 0.00000000
14 0.05886046 -0.00913489 -0.02379999 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.02192582 -0.01278218
17 0.05886046 -0.00913489 -0.02379999 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.01278218 0.02192582
19 0.05153281 -0.02187724 0.03887714 0.00000000 0.00000000
20 0.95129970 -0.31014926 0.06112793 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.14542839 0.08478092
23 0.95129970 -0.31014926 0.06112793 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.08478092 -0.14542839
25 1.01147205 -0.21964811 -0.50189989 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -2.65789129 -1.54948058
27 0.00000000 0.00000000 0.00000000 -0.69294878 1.18864512
28 -0.09270935 0.08349277 0.94160505 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.18864512 -0.69294878
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.17922376 -0.68745638
32 0.00000000 0.00000000 0.00000000 -1.54948058 2.65789129
33 -0.09270935 0.08349277 0.94160505 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.68745638 1.17922376
35 -0.20630118 0.22636826 2.06965125 0.00000000 0.00000000
36 0.81638675 2.84015232 -0.03876473 0.00000000 0.00000000
37 0.18832975 1.41988423 -0.04933289 0.00000000 0.00000000
38 -1.24722253 -6.95423894 0.36351926 0.00000000 0.00000000
39 -0.03776983 0.65659728 -0.12510438 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.74410529 -0.43379377
41 0.00000000 0.00000000 0.00000000 -0.43379377 0.74410529
42 -0.11731930 0.18353681 -1.27678068 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 2.78969661 1.62631961
44 0.00000000 0.00000000 0.00000000 1.62631961 -2.78969661
45 0.46355479 -0.69771936 4.77902891 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.43473355 -0.25343821
47 0.00000000 0.00000000 0.00000000 -0.25343821 0.43473355
48 -0.49828481 0.52090134 -0.89454038 0.00000000 0.00000000
49 0.02050024 0.05898921 -0.02414022 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.01611576 0.00939506
52 0.02050024 0.05898921 -0.02414022 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00939506 -0.01611576
54 0.00573777 0.05804097 0.03908926 0.00000000 0.00000000
55 0.18229703 1.01813800 0.05918589 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.10112157 -0.05895121
58 0.18229703 1.01813800 0.05918589 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.05895121 0.10112157
60 0.29102318 1.03051308 -0.49768032 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -1.11132697 -0.64787434
62 0.00000000 0.00000000 0.00000000 -0.28973821 0.49700053
63 -0.06701556 0.11232423 -0.84234775 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.49700053 -0.28973821
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.47963430 -0.27961416
67 0.00000000 0.00000000 0.00000000 -0.64787434 1.11132697
68 -0.06701556 0.11232423 -0.84234775 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.27961416 0.47963430
70 -0.18525680 0.26726919 -1.84258797 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5 -0.21817484 -0.27372608 0.80525852 0.17709689 0.00000000
6 -0.27372608 0.21817484 -0.17709689 0.80525852 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 0.84716265 1.06286550 -3.08141549 -0.67768187 0.00000000
9 1.06286550 -0.84716265 0.67768187 -3.08141549 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -0.13239601 -0.16610641 0.71661078 0.15760099 0.00000000
12 -0.16610641 0.13239601 -0.15760099 0.71661078 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00000000 0.00000000 0.10699948
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00004852
16 0.06437376 0.08076447 0.01764173 0.00387987 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.10699948
18 0.08076447 -0.06437376 -0.00387987 0.01764173 0.00000000
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59 -0.00645995 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.32523134 -0.74446213 3.17638185 -3.55890987
61 0.34141202 0.00000000 0.00000000 0.00000000 0.00000000
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63 0.00000000 -1.17807154 -2.05993080 -0.02489451 -0.28684776
64 0.15268410 0.00000000 0.00000000 0.00000000 0.00000000
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68 0.00000000 -1.17807154 -2.05993080 -0.02489451 -0.28684776
69 2.07832562 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -2.89162711 -4.16620045 0.08506267 -0.42742629
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.12119799 0.74367335 0.05104923 -0.05110164 0.00000000
2 -0.01045061 0.02497792 0.05265240 0.36289380 0.00000000
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60 0.00000000 0.14639620 0.72239847 3.24938370 -3.49284520
61 1.10688537 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.92352115 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 1.94934566 1.19577675 -0.01883371 -0.28739483
64 0.49501419 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.47997258 0.00000000 0.00000000 0.00000000 0.00000000
67 -2.06505606 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 1.94934566 1.19577675 -0.01883371 -0.28739483
69 -0.89545884 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 4.34761350 2.15635130 0.09406849 -0.42589053
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49787772
2 0.06076290
3 0.24734898
4 0.34754831
5 0.43748692
6 0.43748692
7 0.53340274
8 0.61601147
9 0.61601147
10 0.87373515
11 1.15163585
12 1.24419940
13 1.62154928
14 1.82608122
15 1.82608122
16 1.89312308
17 1.89312308
18 1.91606771
19 1.91606771
20 2.03589538
21 2.03589538
22 2.09243971
23 2.14407092
24 2.14407092
25 2.26592973
26 2.44365098
27 2.44365098
28 3.03898725
29 3.07930179
30 3.20091050
31 4.39702449
32 4.39702449
33 4.48357991
34 4.53200065
35 4.53200065
36 4.73611397
37 5.94015202
38 5.94015202
39 6.00511299
40 6.03303664
41 6.03303664
42 6.05370735
43 6.05370735
44 6.08387876
45 6.08387876
46 6.10490088
47 6.10490088
48 6.25830406
49 6.25830406
50 6.70305759
51 8.04893705
52 8.04893705
53 8.10249378
54 8.10249378
55 8.18011165
56 8.18011165
57 8.28314837
58 8.40645554
59 8.40645554
60 9.06445151
61 9.63252128
62 9.69632360
63 9.69632360
64 9.70410543
65 9.75992634
66 9.75992634
67 9.92744876
68 9.97750967
69 22.58887939
70 23.12351722
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49787772
2 0.06076290
3 0.24734898
4 0.34754831
5 0.43748692
6 0.43748692
7 0.53340274
8 0.61601147
9 0.61601147
10 0.87373515
11 1.15163585
12 1.24419940
13 1.62154928
14 1.82608122
15 1.82608122
16 1.89312308
17 1.89312308
18 1.91606771
19 1.91606771
20 2.03589538
21 2.03589538
22 2.09243971
23 2.14407092
24 2.14407092
25 2.26592973
26 2.44365098
27 2.44365098
28 3.03898725
29 3.07930179
30 3.20091050
31 4.39702449
32 4.39702449
33 4.48357991
34 4.53200065
35 4.53200065
36 4.73611397
37 5.94015202
38 5.94015202
39 6.00511299
40 6.03303664
41 6.03303664
42 6.05370735
43 6.05370735
44 6.08387876
45 6.08387876
46 6.10490088
47 6.10490088
48 6.25830406
49 6.25830406
50 6.70305759
51 8.04893705
52 8.04893705
53 8.10249378
54 8.10249378
55 8.18011165
56 8.18011165
57 8.28314837
58 8.40645554
59 8.40645554
60 9.06445151
61 9.63252128
62 9.69632360
63 9.69632360
64 9.70410543
65 9.75992634
66 9.75992634
67 9.92744876
68 9.97750967
69 22.58887939
70 23.12351722
Total CPU time for UHF = 2.626 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.667 seconds
************************************************
| One-shot G0W0 calculation |
| *** Unrestricted version *** |
************************************************
Tamm-Dancoff approximation activated!
-------------------------------------------------------------
RPA@UHF calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.565763 | 15.395197 |
| 2 | 0.590459 | 16.067202 |
| 3 | 0.770652 | 20.970521 |
| 4 | 0.795385 | 21.643531 |
| 5 | 0.850443 | 23.141743 |
| 6 | 0.873669 | 23.773756 |
| 7 | 0.955133 | 25.990492 |
| 8 | 0.955133 | 25.990492 |
| 9 | 1.001608 | 27.255148 |
| 10 | 1.001608 | 27.255148 |
| 11 | 1.056585 | 28.751138 |
| 12 | 1.091582 | 29.703458 |
| 13 | 1.131501 | 30.789723 |
| 14 | 1.131501 | 30.789723 |
| 15 | 1.146143 | 31.188140 |
| 16 | 1.146143 | 31.188140 |
| 17 | 1.390388 | 37.834378 |
| 18 | 1.403629 | 38.194685 |
| 19 | 1.699440 | 46.244105 |
| 20 | 1.724670 | 46.930669 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -13.547943 -13.547943| 0.148116 0.148116| 0.951996 0.951996| -13.406937 -13.406937|
| 2| 1.653443 1.653443| -0.909119 -0.909119| 0.974403 0.974403| 0.767594 0.767594|
| 3| 6.730709 6.730709| -0.212429 -0.212429| 0.991426 0.991426| 6.520101 6.520101|
| 4| 9.457271 9.457271| -1.026641 -1.026641| 0.964772 0.964772| 8.466797 8.466797|
| 5| 11.904625 11.904625| -0.517914 -0.517914| 0.982126 0.982126| 11.395969 11.395969|
| 6| 11.904625 11.904625| -0.517914 -0.517914| 0.982126 0.982126| 11.395969 11.395969|
| 7| 14.514628 14.514628| -0.930841 -0.930841| 0.915680 0.915680| 13.662276 13.662276|
| 8| 16.762526 16.762526| -0.718092 -0.718092| 0.966969 0.966969| 16.068153 16.068153|
| 9| 16.762526 16.762526| -0.718092 -0.718092| 0.966969 0.966969| 16.068153 16.068153|
| 10| 23.775544 23.775544| -0.749108 -0.749108| 0.681445 0.681445| 23.265069 23.265069|
| 11| 31.337608 31.337608| -0.688163 -0.688163| 0.601177 0.601177| 30.923900 30.923900|
| 12| 33.856390 33.856390| -0.318257 -0.318257| 0.396258 0.396258| 33.730278 33.730278|
| 13| 44.124604 44.124604| -2.628656 -2.628656| 0.094765 0.094765| 43.875498 43.875498|
| 14| 49.690201 49.690201| -1.414125 -1.414125| 0.385420 0.385420| 49.145169 49.145169|
| 15| 49.690201 49.690201| -1.414125 -1.414125| 0.385420 0.385420| 49.145169 49.145169|
| 16| 51.514503 51.514503| -0.307456 -0.307456| 0.754930 0.754930| 51.282395 51.282395|
| 17| 51.514503 51.514503| -0.307456 -0.307456| 0.754930 0.754930| 51.282395 51.282395|
| 18| 52.138858 52.138858| -1.117536 -1.117536| 0.830133 0.830133| 51.211155 51.211155|
| 19| 52.138858 52.138858| -1.117536 -1.117536| 0.830133 0.830133| 51.211155 51.211155|
| 20| 55.399535 55.399535| -0.665311 -0.665311| 0.934275 0.934275| 54.777952 54.777952|
| 21| 55.399535 55.399535| -0.665311 -0.665311| 0.934275 0.934275| 54.777952 54.777952|
| 22| 56.938185 56.938185| -1.820235 -1.820235| 0.589763 0.589763| 55.864677 55.864677|
| 23| 58.343142 58.343142| -0.899918 -0.899918| 0.931154 0.931154| 57.505179 57.505179|
| 24| 58.343142 58.343142| -0.899918 -0.899918| 0.931154 0.931154| 57.505179 57.505179|
| 25| 61.659089 61.659089| -0.064754 -0.064754| 0.190564 0.190564| 61.646749 61.646749|
| 26| 66.495130 66.495130| -3.442368 -3.442368| 0.302095 0.302095| 65.455207 65.455207|
| 27| 66.495130 66.495130| -3.442368 -3.442368| 0.302095 0.302095| 65.455207 65.455207|
| 28| 82.695055 82.695055| 0.838196 0.838196| 0.196717 0.196717| 82.859943 82.859943|
| 29| 83.792070 83.792070| 1.846208 1.846208| 0.178391 0.178391| 84.121416 84.121416|
| 30| 87.101211 87.101211| 2.108460 2.108460| 0.134654 0.134654| 87.385124 87.385124|
| 31| 119.649131 119.649131| -0.683708 -0.683708| 0.804134 0.804134| 119.099338 119.099338|
| 32| 119.649131 119.649131| -0.683708 -0.683708| 0.804134 0.804134| 119.099338 119.099338|
| 33| 122.004424 122.004424| -0.242004 -0.242004| 0.592681 0.592681| 121.860993 121.860993|
| 34| 123.322019 123.322019| -1.007270 -1.007270| 0.713934 0.713934| 122.602895 122.602895|
| 35| 123.322019 123.322019| -1.007270 -1.007270| 0.713934 0.713934| 122.602895 122.602895|
| 36| 128.876226 128.876226| -1.130773 -1.130773| 0.628098 0.628098| 128.165990 128.165990|
| 37| 161.639770 161.639770| -0.655370 -0.655370| 0.870757 0.870757| 161.069102 161.069102|
| 38| 161.639770 161.639770| -0.655370 -0.655370| 0.870757 0.870757| 161.069102 161.069102|
| 39| 163.407448 163.407448| -0.224818 -0.224818| 0.854393 0.854393| 163.215365 163.215365|
| 40| 164.167289 164.167289| -0.991705 -0.991705| 0.942063 0.942063| 163.233040 163.233040|
| 41| 164.167289 164.167289| -0.991705 -0.991705| 0.942063 0.942063| 163.233040 163.233040|
| 42| 164.729768 164.729768| -1.087576 -1.087576| 0.944037 0.944037| 163.703055 163.703055|
| 43| 164.729768 164.729768| -1.087576 -1.087576| 0.944037 0.944037| 163.703055 163.703055|
| 44| 165.550773 165.550773| -1.124289 -1.124289| 0.942048 0.942048| 164.491639 164.491639|
| 45| 165.550773 165.550773| -1.124289 -1.124289| 0.942048 0.942048| 164.491639 164.491639|
| 46| 166.122814 166.122814| -1.141507 -1.141507| 0.934362 0.934362| 165.056234 165.056234|
| 47| 166.122814 166.122814| -1.141507 -1.141507| 0.934362 0.934362| 165.056234 165.056234|
| 48| 170.297128 170.297128| -1.506555 -1.506555| 0.873783 0.873783| 168.980726 168.980726|
| 49| 170.297128 170.297128| -1.506555 -1.506555| 0.873783 0.873783| 168.980726 168.980726|
| 50| 182.399488 182.399488| -1.536665 -1.536665| 0.536995 0.536995| 181.574306 181.574306|
| 51| 219.022733 219.022733| -2.010797 -2.010797| 0.581730 0.581730| 217.852993 217.852993|
| 52| 219.022733 219.022733| -2.010797 -2.010797| 0.581730 0.581730| 217.852993 217.852993|
| 53| 220.480086 220.480086| -2.538511 -2.538511| 0.837749 0.837749| 218.353451 218.353451|
| 54| 220.480086 220.480086| -2.538511 -2.538511| 0.837749 0.837749| 218.353451 218.353451|
| 55| 222.592176 222.592176| -2.598121 -2.598121| 0.570801 0.570801| 221.109166 221.109166|
| 56| 222.592176 222.592176| -2.598121 -2.598121| 0.570801 0.570801| 221.109166 221.109166|
| 57| 225.395948 225.395948| -2.634498 -2.634498| 0.337376 0.337376| 224.507131 224.507131|
| 58| 228.751307 228.751307| -3.837222 -3.837222| 0.262512 0.262512| 227.743991 227.743991|
| 59| 228.751307 228.751307| -3.837222 -3.837222| 0.262512 0.262512| 227.743991 227.743991|
| 60| 246.656289 246.656289| 4.135238 4.135238| 0.039426 0.039426| 246.819324 246.819324|
| 61| 262.114255 262.114255| -3.606447 -3.606447| 0.425515 0.425515| 260.579659 260.579659|
| 62| 263.850404 263.850404| -2.019661 -2.019661| 0.847868 0.847868| 262.137998 262.137998|
| 63| 263.850404 263.850404| -2.019661 -2.019661| 0.847868 0.847868| 262.137998 262.137998|
| 64| 264.062159 264.062159| -2.742298 -2.742298| 0.774302 0.774302| 261.938792 261.938792|
| 65| 265.581123 265.581123| -2.202474 -2.202474| 0.852619 0.852619| 263.703253 263.703253|
| 66| 265.581123 265.581123| -2.202474 -2.202474| 0.852619 0.852619| 263.703253 263.703253|
| 67| 270.139641 270.139641| -2.992387 -2.992387| 0.310479 0.310479| 269.210567 269.210567|
| 68| 271.501867 271.501867| -4.819821 -4.819821| 0.097345 0.097345| 271.032681 271.032681|
| 69| 614.674717 614.674717| -1.019669 -1.019669| 0.967592 0.967592| 613.688093 613.688093|
| 70| 629.222953 629.222953| -3.777724 -3.777724| 0.402352 0.402352| 627.702978 627.702978|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.406937 eV
UG0W0 LUMO energy: 0.767594 eV
UG0W0 HOMO-LUMO gap : 14.174531 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.039031 au
RPA@UG0W0 correlation energy: -0.032030 au
GM@UG0W0 total energy : -1.067445 au
GM@UG0W0 correlation energy: -0.060443 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.255472 | 6.951746 |
| 2 | 0.291906 | 7.943162 |
| 3 | 0.463132 | 12.602451 |
| 4 | 0.487959 | 13.278035 |
| 5 | 0.561711 | 15.284922 |
| 6 | 0.561711 | 15.284922 |
| 7 | 0.574507 | 15.633124 |
| 8 | 0.585325 | 15.927516 |
| 9 | 0.612930 | 16.678675 |
| 10 | 0.612930 | 16.678675 |
| 11 | 0.666322 | 18.131545 |
| 12 | 0.704313 | 19.165325 |
| 13 | 0.798616 | 21.731454 |
| 14 | 0.798616 | 21.731454 |
| 15 | 0.814518 | 22.164172 |
| 16 | 0.814518 | 22.164172 |
| 17 | 1.051219 | 28.605132 |
| 18 | 1.066886 | 29.031443 |
| 19 | 1.274286 | 34.675101 |
| 20 | 1.284701 | 34.958485 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 -0.000000 -0.000000 -0.000000 0.000000 0.000000
2 0.000000 0.000000 -1.210735 1.465880 0.285266
3 0.000000 -0.000000 -0.423071 0.178989 0.055264
4 0.000000 -0.000000 -0.000000 0.000000 0.000000
5 -0.000000 -0.000000 0.000000 0.000000 0.000000
6 -0.000000 0.000000 0.000000 0.000000 0.000000
7 0.000000 0.000000 0.000000 0.000000 0.000000
8 -0.000000 -0.000000 0.209082 0.043715 0.017058
9 -1.156369 -0.664099 -0.000000 1.778216 0.726615
10 -0.664099 1.156369 0.000000 1.778216 0.726615
11 -0.000000 -0.000000 0.742159 0.550800 0.244673
12 0.000000 0.000000 -0.000000 0.000000 0.000000
13 0.005767 -0.194941 -0.000000 0.038035 0.020250
14 -0.194941 -0.005767 0.000000 0.038035 0.020250
15 0.000000 -0.000000 -0.000000 0.000000 0.000000
16 -0.000000 -0.000000 -0.000000 0.000000 0.000000
17 -0.000000 0.000000 0.000000 0.000000 0.000000
18 0.000000 -0.000000 0.202113 0.040850 0.029055
19 -0.000000 -0.000000 0.057583 0.003316 0.002817
20 -0.000000 0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 6.951746 eV f = 0.0000 <S**2> = 0.3628
-------------------------------------------------------------
1A -> 2A = 0.692765
1A -> 4A = -0.133474
1B -> 2B = -0.692765
1B -> 4B = 0.133474
-------------------------------------------------------------
Excitation n. 2: 7.943162 eV f = 0.2853 <S**2> = 0.1207
-------------------------------------------------------------
1A -> 2A = 0.694364
1B -> 2B = 0.694364
-------------------------------------------------------------
Excitation n. 3: 12.602451 eV f = 0.0553 <S**2> = 1.2350
-------------------------------------------------------------
1A -> 3A = 0.691450
1B -> 3B = -0.691450
-------------------------------------------------------------
Excitation n. 4: 13.278035 eV f = 0.0000 <S**2> = 0.9769
-------------------------------------------------------------
1A -> 3A = -0.697408
1B -> 3B = -0.697408
-------------------------------------------------------------
Excitation n. 5: 15.284922 eV f = 0.0000 <S**2> = 1.3037
-------------------------------------------------------------
1A -> 5A = 0.665380
1A -> 6A = 0.208738
1B -> 5B = 0.690521
1B -> 8B = 0.113516
-------------------------------------------------------------
Excitation n. 6: 15.284922 eV f = 0.0000 <S**2> = 1.3037
-------------------------------------------------------------
1A -> 5A = 0.208738
1A -> 6A = -0.665380
1B -> 6B = 0.690521
1B -> 9B = 0.113516
-------------------------------------------------------------
Excitation n. 7: 15.633124 eV f = 0.0000 <S**2> = 0.9739
-------------------------------------------------------------
1A -> 2A = -0.130219
1A -> 3A = 0.106268
1A -> 4A = -0.685140
1B -> 2B = 0.130219
1B -> 3B = 0.106268
1B -> 4B = 0.685140
-------------------------------------------------------------
Excitation n. 8: 15.927516 eV f = 0.0171 <S**2> = 0.7177
-------------------------------------------------------------
1A -> 4A = 0.690299
1B -> 4B = 0.690299
-------------------------------------------------------------
Excitation n. 9: 16.678675 eV f = 0.7266 <S**2> = 0.7281
-------------------------------------------------------------
1A -> 5A = 0.689310
1A -> 8A = -0.144339
1B -> 5B = -0.681618
1B -> 6B = -0.103127
1B -> 8B = -0.144730
-------------------------------------------------------------
Excitation n. 10: 16.678675 eV f = 0.7266 <S**2> = 0.7281
-------------------------------------------------------------
1A -> 6A = -0.689310
1A -> 9A = -0.144339
1B -> 5B = 0.103127
1B -> 6B = -0.681618
1B -> 9B = -0.144730
-------------------------------------------------------------
Excitation n. 11: 18.131545 eV f = 0.2447 <S**2> = 1.2974
-------------------------------------------------------------
1A -> 7A = -0.689755
1B -> 7B = -0.689755
-------------------------------------------------------------
Excitation n. 12: 19.165325 eV f = 0.0000 <S**2> = 0.6309
-------------------------------------------------------------
1A -> 7A = -0.699540
1B -> 7B = 0.699540
-------------------------------------------------------------
Excitation n. 13: 21.731454 eV f = 0.0203 <S**2> = 1.2707
-------------------------------------------------------------
1A -> 6A = -0.139312
1A -> 9A = 0.685822
1B -> 6B = -0.125670
1B -> 8B = -0.532184
1B -> 9B = 0.437406
-------------------------------------------------------------
Excitation n. 14: 21.731454 eV f = 0.0203 <S**2> = 1.2707
-------------------------------------------------------------
1A -> 5A = -0.139312
1A -> 8A = -0.685822
1B -> 5B = 0.125670
1B -> 8B = -0.437406
1B -> 9B = -0.532184
-------------------------------------------------------------
Excitation n. 15: 22.164172 eV f = 0.0000 <S**2> = 0.6971
-------------------------------------------------------------
1A -> 6A = 0.113851
1A -> 8A = -0.304123
1A -> 9A = -0.627650
1B -> 6B = -0.113578
1B -> 8B = -0.230945
1B -> 9B = 0.658103
-------------------------------------------------------------
Excitation n. 16: 22.164172 eV f = 0.0000 <S**2> = 0.6971
-------------------------------------------------------------
1A -> 5A = 0.113851
1A -> 8A = 0.627650
1A -> 9A = -0.304123
1B -> 5B = 0.113578
1B -> 8B = -0.658103
1B -> 9B = -0.230945
-------------------------------------------------------------
Excitation n. 17: 28.605132 eV f = 0.0000 <S**2> = 1.3510
-------------------------------------------------------------
1A -> 10A = -0.697328
1B -> 10B = 0.697328
-------------------------------------------------------------
Excitation n. 18: 29.031443 eV f = 0.0291 <S**2> = 0.6502
-------------------------------------------------------------
1A -> 10A = -0.698710
1B -> 10B = -0.698710
-------------------------------------------------------------
Excitation n. 19: 34.675101 eV f = 0.0028 <S**2> = 1.1313
-------------------------------------------------------------
1A -> 11A = 0.702284
1B -> 11B = 0.702284
-------------------------------------------------------------
Excitation n. 20: 34.958485 eV f = 0.0000 <S**2> = 0.9646
-------------------------------------------------------------
1A -> 11A = 0.692000
1A -> 12A = -0.132845
1B -> 11B = -0.692000
1B -> 12B = 0.132845
Thomas-Reiche-Kuhn sum rule = 2.127863
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = -0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = -0.0000000000
Tr@BSE@UG0W0 total energy = -1.0070013043
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.520 seconds
Total CPU time for QuAcK = 20.026 seconds
Reference in New Issue Copy Permalink