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sfBSE/output/H2/BSE/h2_bse_45.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000100 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.568164 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 5.1022605387
------------------
Nuclear repulsion energy = 0.1959915595
------------------
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 = 1.120 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8376019790 | -0.4183702468 | 1.000000 |
| 2 | -0.8825607788 | -0.4109903988 | 0.061998 |
| 3 | -0.9370771178 | -0.4769311732 | 0.073524 |
| 4 | -0.9821710710 | -0.5529033886 | 0.046772 |
| 5 | -0.9967340479 | -0.5935156827 | 0.020603 |
| 6 | -0.9996763595 | -0.6108462073 | 0.008122 |
| 7 | -1.0001922686 | -0.6181244449 | 0.003246 |
| 8 | -1.0002799345 | -0.6212018372 | 0.001338 |
| 9 | -1.0002947997 | -0.6225042597 | 0.000572 |
| 10 | -1.0002973309 | -0.6230541342 | 0.000242 |
| 11 | -1.0002977637 | -0.6232855604 | 0.000102 |
| 12 | -1.0002978380 | -0.6233826847 | 0.000043 |
| 13 | -1.0002978507 | -0.6234233512 | 0.000018 |
| 14 | -1.0002978529 | -0.6234403476 | 0.000008 |
| 15 | -1.0002978533 | -0.6234474413 | 0.000003 |
| 16 | -1.0002978534 | -0.6234503987 | 0.000001 |
| 17 | -1.0002978534 | -0.6234516306 | 0.000001 |
| 18 | -1.0002978534 | -0.6234521435 | 0.000000 |
| 19 | -1.0002978534 | -0.6234523569 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3929079381 au
One-electron a energy: -0.6964539690 au
One-electron b energy: -0.6964539690 au
Kinetic energy: 0.9965707504 au
Kinetic a energy: 0.4982853752 au
Kinetic b energy: 0.4982853752 au
Potential energy: -2.3894786885 au
Potential a energy: -1.1947393442 au
Potential b energy: -1.1947393442 au
-------------------------------------------------
Two-electron energy: 0.1966185252 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1966185252 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8200708821 au
Hartree aa energy: 0.3117261784 au
Hartree ab energy: 0.1966185252 au
Hartree bb energy: 0.3117261784 au
Exchange energy: -0.6234523569 au
Exchange a energy: -0.3117261784 au
Exchange b energy: -0.3117261784 au
-------------------------------------------------
Electronic energy: -1.1962894129 au
Nuclear repulsion: 0.1959915595 au
UHF energy: -1.0002978534 au
-------------------------------------------------
UHF HOMO a energy: -13.601215 eV
UHF LUMO a energy: 1.358849 eV
UHF HOMOa-LUMOa gap: 14.960063 eV
-------------------------------------------------
UHF HOMO b energy: -13.601215 eV
UHF LUMO b energy: 1.358849 eV
UHF HOMOb-LUMOb gap : 14.960063 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.224792
<S**2> (exact) : 0.000000
<S**2> : 0.987425
-------------------------------------------------
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 0.02237164 -0.73285702 0.05424890 -0.00141903 -0.15122104
2 -0.00224566 -0.02102607 -0.01299234 0.38325630 -0.01352382
3 -0.00806884 0.77761291 0.00234278 -3.13885466 -0.01645726
4 -0.00257091 -0.88772552 0.30585678 1.98311672 0.00912445
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00004867 0.00175587 0.03843167 -0.08112867 0.39138189
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00106079 -0.00618999 -0.14826930 0.29514553 -1.42791743
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00151699 0.00386417 0.09410773 -0.16116112 0.80974094
14 0.00015950 -0.00875484 0.00171266 0.02593292 0.00251207
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00015950 -0.00875484 0.00171266 0.02593292 0.00251207
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00004534 -0.00875373 -0.00406710 0.02681542 -0.00275766
20 0.00004815 -0.07842034 -0.01540561 0.34220334 -0.01060586
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00004815 -0.07842034 -0.01540561 0.34220334 -0.01060586
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00102585 -0.07830316 0.01099704 0.33715697 0.01844821
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00018635 0.00111256 0.02410680 -0.05264502 0.25347723
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00018635 0.00111256 0.02410680 -0.05264502 0.25347723
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00023005 0.00249509 0.05676109 -0.11811190 0.56958936
36 1.00896717 0.11044904 -0.09733691 0.03590844 -0.11186844
37 -0.00512848 -0.00598740 -0.25708447 0.01119731 -0.03681204
38 -0.00677681 0.07758274 2.70013789 0.00993282 0.09382381
39 -0.00231571 0.03888105 -2.13060601 -0.30437308 0.03747692
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00050608 0.00545196 -0.05551003 0.06634745 -0.47634924
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00183643 -0.01384280 0.19905082 -0.25037722 1.71901035
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00096177 0.01600548 -0.11780033 0.15523372 -1.04847886
49 0.00071954 -0.00035013 -0.02414733 -0.00203048 0.00096156
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00071954 -0.00035013 -0.02414733 -0.00203048 0.00096156
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00068188 -0.00163059 -0.02470109 0.00498127 -0.00236405
55 0.00072615 -0.01034776 -0.28625521 0.01826739 -0.02154152
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00072615 -0.01034776 -0.28625521 0.01826739 -0.02154152
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00090079 -0.00577636 -0.28264232 -0.01508921 -0.00154498
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00032215 0.00342640 -0.03588109 0.04182609 -0.30789698
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00032215 0.00342640 -0.03588109 0.04182609 -0.30789698
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00074274 0.00717941 -0.08049105 0.09727004 -0.69052396
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.09153835
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10536423
3 0.00000000 0.00000000 0.00000000 0.00000000 0.71232598
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.65680063
5 0.17348608 0.26291389 0.69316077 -0.21989323 0.00000000
6 -0.26291389 0.17348608 0.21989323 0.69316077 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.63292232
8 -0.63227873 -0.95820288 -2.52429334 0.80078828 0.00000000
9 0.95820288 -0.63227873 -0.80078828 -2.52429334 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 2.30308948
11 0.31743891 0.48107086 1.36975536 -0.43453113 0.00000000
12 -0.48107086 0.31743891 0.43453113 1.36975536 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.36706503
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00044225
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00141658 -0.00214679 0.00111269 -0.00035298 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00044225
18 0.00214679 -0.00141658 0.00035298 0.00111269 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01049741
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08667231
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00643395 0.00975050 -0.00513154 0.00162789 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08667231
24 -0.00975050 0.00643395 -0.00162789 -0.00513154 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03334111
26 0.25362918 0.38436878 1.01056436 -0.32058402 0.00000000
27 -0.17189495 0.11342642 0.14336953 0.45193812 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.41138930
29 0.11342642 0.17189495 0.45193812 -0.14336953 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.11406244 0.17285882 0.45146598 -0.14321975 0.00000000
32 -0.38436878 0.25362918 0.32058402 1.01056436 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.41138930
34 -0.17285882 0.11406244 0.14321975 0.45146598 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.91641385
36 0.00000000 0.00000000 0.00000000 0.00000000 0.14849220
37 0.00000000 0.00000000 0.00000000 0.00000000 0.12728951
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.81045688
39 0.00000000 0.00000000 0.00000000 0.00000000 0.66735690
40 0.37516069 0.56854681 -0.24403792 0.07741680 0.00000000
41 -0.56854681 0.37516069 -0.07741680 -0.24403792 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.48213843
43 -1.35471058 -2.05303058 0.87833020 -0.27863502 0.00000000
44 2.05303058 -1.35471058 0.27863502 0.87833020 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.73361201
46 0.76015168 1.15199119 -0.54812175 0.17388212 0.00000000
47 -1.15199119 0.76015168 -0.17388212 -0.54812175 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.11673391
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00025852
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00059197 0.00089711 0.00287627 -0.00091245 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00025852
53 -0.00089711 0.00059197 0.00091245 0.00287627 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01304818
55 0.00000000 0.00000000 0.00000000 0.00000000 0.10665239
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00276738 -0.00419390 -0.01363312 0.00432487 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.10665239
59 0.00419390 -0.00276738 -0.00432487 -0.01363312 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03613244
61 0.54615885 0.82769031 -0.35381340 0.11224116 0.00000000
62 -0.37015436 0.24424966 -0.05019577 -0.15823016 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.31288476
64 0.24424966 0.37015436 -0.15823016 0.05019577 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.24452598 0.37057312 -0.15696442 0.04979424 0.00000000
67 -0.82769031 0.54615885 -0.11224116 -0.35381340 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.31288476
69 -0.37057312 0.24452598 -0.04979424 -0.15696442 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.69483642
11 12 13 14 15
1 1.10004154 2.77845384 0.00000000 0.00000000 0.24387987
2 0.44068559 1.21085872 0.00000000 0.00000000 -0.00547950
3 -2.37148207 -6.26839280 0.00000000 0.00000000 -0.37579801
4 0.07535534 0.64894217 0.00000000 0.00000000 -0.16965529
5 0.00000000 0.00000000 -0.14755170 -0.77673962 0.00000000
6 0.00000000 0.00000000 -0.77673962 0.14755170 0.00000000
7 0.05815256 -0.03569688 0.00000000 0.00000000 0.04409768
8 0.00000000 0.00000000 0.55626656 2.92829066 0.00000000
9 0.00000000 0.00000000 2.92829066 -0.55626656 0.00000000
10 -0.20039880 0.12716520 0.00000000 0.00000000 -0.20388393
11 0.00000000 0.00000000 -0.09346576 -0.49202118 0.00000000
12 0.00000000 0.00000000 -0.49202118 0.09346576 0.00000000
13 0.09033766 0.00652390 0.00000000 0.00000000 -0.12543375
14 0.01718840 0.06065081 0.00000000 0.00000000 0.03878178
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00356716 0.01877818 0.00000000
17 0.01718840 0.06065081 0.00000000 0.00000000 0.03878178
18 0.00000000 0.00000000 0.01877818 -0.00356716 0.00000000
19 0.03583603 0.05370468 0.00000000 0.00000000 -0.04913808
20 0.39264417 0.92206950 0.00000000 0.00000000 -0.11491742
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.02246844 -0.11827805 0.00000000
23 0.39264417 0.92206950 0.00000000 0.00000000 -0.11491742
24 0.00000000 0.00000000 -0.11827805 0.02246844 0.00000000
25 0.29320887 0.96095308 0.00000000 0.00000000 0.47111569
26 0.00000000 0.00000000 -0.21820688 -1.14868163 0.00000000
27 0.00000000 0.00000000 -0.51370604 0.09758508 0.00000000
28 0.04126434 -0.02555151 0.00000000 0.00000000 0.02532310
29 0.00000000 0.00000000 -0.09758508 -0.51370604 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.09814186 -0.51663702 0.00000000
32 0.00000000 0.00000000 -1.14868163 0.21820688 0.00000000
33 0.04126434 -0.02555151 0.00000000 0.00000000 0.02532310
34 0.00000000 0.00000000 -0.51663702 0.09814186 0.00000000
35 0.08403293 -0.05353916 0.00000000 0.00000000 0.06926732
36 2.67618585 -1.10140562 0.00000000 0.00000000 0.06150439
37 1.20387524 -0.53074305 0.00000000 0.00000000 0.15399418
38 -6.25195615 2.65003216 0.00000000 0.00000000 -0.40972699
39 0.64667205 -0.42844882 0.00000000 0.00000000 0.21404912
40 0.00000000 0.00000000 -0.38584790 -2.03117515 0.00000000
41 0.00000000 0.00000000 -2.03117515 0.38584790 0.00000000
42 -0.00827774 -0.04993699 0.00000000 0.00000000 -2.06165637
43 0.00000000 0.00000000 1.46465349 7.71020851 0.00000000
44 0.00000000 0.00000000 7.71020851 -1.46465349 0.00000000
45 0.02281876 0.16874722 0.00000000 0.00000000 7.83813725
46 0.00000000 0.00000000 -0.27616865 -1.45380318 0.00000000
47 0.00000000 0.00000000 -1.45380318 0.27616865 0.00000000
48 -0.04610546 -0.03525073 0.00000000 0.00000000 -1.54850716
49 0.05337601 -0.02928187 0.00000000 0.00000000 -0.00523889
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00153242 -0.00806695 0.00000000
52 0.05337601 -0.02928187 0.00000000 0.00000000 -0.00523889
53 0.00000000 0.00000000 -0.00806695 0.00153242 0.00000000
54 0.06121617 -0.00839425 0.00000000 0.00000000 0.00427502
55 0.90998242 -0.33458258 0.00000000 0.00000000 0.05352620
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.01000388 0.05266231 0.00000000
58 0.90998242 -0.33458258 0.00000000 0.00000000 0.05352620
59 0.00000000 0.00000000 0.05266231 -0.01000388 0.00000000
60 0.86751450 -0.45280142 0.00000000 0.00000000 -0.01477171
61 0.00000000 0.00000000 -0.57036505 -3.00250776 0.00000000
62 0.00000000 0.00000000 -1.34276229 0.25507500 0.00000000
63 -0.00616245 -0.03671867 0.00000000 0.00000000 -1.36027520
64 0.00000000 0.00000000 -0.25507500 -1.34276229 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.25528176 -1.34385066 0.00000000
67 0.00000000 0.00000000 -3.00250776 0.57036505 0.00000000
68 -0.00616245 -0.03671867 0.00000000 0.00000000 -1.36027520
69 0.00000000 0.00000000 -1.34385066 0.25528176 0.00000000
70 -0.01071447 -0.07303330 0.00000000 0.00000000 -3.04105065
16 17 18 19 20
1 -0.03275730 0.00000000 0.00000000 0.00000000 0.00000000
2 -0.19910567 0.00000000 0.00000000 0.00000000 0.00000000
3 0.40632016 0.00000000 0.00000000 0.00000000 0.00000000
4 -0.23393090 0.00000000 0.00000000 0.00000000 0.00000000
5 0.00000000 0.50496304 -2.02699882 0.00000000 0.00000000
6 0.00000000 2.02699882 0.50496304 0.00000000 0.00000000
7 -1.95330558 0.00000000 0.00000000 0.00000000 0.00000000
8 0.00000000 -1.90778190 7.65812817 0.00000000 0.00000000
9 0.00000000 -7.65812817 -1.90778190 0.00000000 0.00000000
10 7.37539559 0.00000000 0.00000000 0.00000000 0.00000000
11 0.00000000 0.35625898 -1.43007802 0.00000000 0.00000000
12 0.00000000 1.43007802 0.35625898 0.00000000 0.00000000
13 -1.41008362 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00918410 0.00000000 0.00000000 -0.00356111 -0.00000875
15 0.00000000 0.00000000 0.00000000 0.00001010 -0.00411201
16 0.00000000 0.00226187 -0.00907949 0.00000000 0.00000000
17 0.00918410 0.00000000 0.00000000 0.00356111 0.00000875
18 0.00000000 0.00907949 0.00226187 0.00000000 0.00000000
19 -0.00431891 0.00000000 0.00000000 0.00000000 0.00000000
20 -0.05654969 0.00000000 0.00000000 0.02487706 0.00006113
21 0.00000000 0.00000000 0.00000000 -0.00007059 0.02872556
22 0.00000000 -0.01483859 0.05956438 0.00000000 0.00000000
23 -0.05654969 0.00000000 0.00000000 -0.02487706 -0.00006113
24 0.00000000 -0.05956438 -0.01483859 0.00000000 0.00000000
25 0.04204706 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 0.74548082 -2.99247395 0.00000000 0.00000000
27 0.00000000 1.33827504 0.33338916 0.00000000 0.00000000
28 -1.28885686 0.00000000 0.00000000 0.00005247 0.00000013
29 0.00000000 0.33338916 -1.33827504 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00000015 0.00006059
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69 0.22172748 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -4.66995587 1.04113269 -0.07645978 -0.06688321
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -1.00896717 0.11044904 -0.09733691 0.03590844 -0.11186844
2 0.00512848 -0.00598740 -0.25708447 0.01119731 -0.03681204
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11 12 13 14 15
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58 0.00000000 0.38859489 0.06340974 -3.03805650 3.53500259
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61 -4.90457607 -0.00000000 0.00000000 0.00000000 0.00000000
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63 0.00000000 -0.53519953 2.28486504 -0.05264073 -0.04089431
64 -2.19339310 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.82933847 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.53519953 2.28486504 -0.05264073 -0.04089431
69 0.37116384 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -1.23089863 5.10470972 -0.08337503 -0.05816249
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49983543
2 0.04993676
3 0.25372269
4 0.35773455
5 0.43011227
6 0.46584069
7 0.46584069
8 0.55820341
9 0.55820341
10 0.71718309
11 1.10682454
12 1.23546972
13 1.81218451
14 1.81218451
15 1.85154338
16 1.89470388
17 1.90141832
18 1.90141832
19 2.06796855
20 2.06796855
21 2.07133887
22 2.07133887
23 2.08487355
24 2.11264936
25 2.11264936
26 2.12589330
27 2.12589330
28 2.36164483
29 3.06875693
30 3.15353045
31 4.42566520
32 4.42566520
33 4.49150358
34 4.49150358
35 4.52116724
36 4.56943936
37 6.05469676
38 6.05469676
39 6.05469677
40 6.05469677
41 6.05523305
42 6.05523305
43 6.06457343
44 6.08628049
45 6.08628049
46 6.08629460
47 6.08629460
48 6.08677989
49 6.08677989
50 6.09734429
51 8.11280723
52 8.11945693
53 8.11945693
54 8.12038438
55 8.12038438
56 8.16440276
57 8.16440276
58 8.16829063
59 8.16829063
60 8.25293911
61 9.64353316
62 9.69984932
63 9.69984932
64 9.70401414
65 9.74694783
66 9.74694783
67 9.75617442
68 9.79482279
69 22.47279468
70 22.58056149
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49983543
2 0.04993676
3 0.25372269
4 0.35773455
5 0.43011227
6 0.46584069
7 0.46584069
8 0.55820341
9 0.55820341
10 0.71718309
11 1.10682454
12 1.23546972
13 1.81218451
14 1.81218451
15 1.85154338
16 1.89470388
17 1.90141832
18 1.90141832
19 2.06796855
20 2.06796855
21 2.07133887
22 2.07133887
23 2.08487355
24 2.11264936
25 2.11264936
26 2.12589330
27 2.12589330
28 2.36164483
29 3.06875693
30 3.15353045
31 4.42566520
32 4.42566520
33 4.49150358
34 4.49150358
35 4.52116724
36 4.56943936
37 6.05469676
38 6.05469676
39 6.05469677
40 6.05469677
41 6.05523305
42 6.05523305
43 6.06457343
44 6.08628049
45 6.08628049
46 6.08629460
47 6.08629460
48 6.08677989
49 6.08677989
50 6.09734429
51 8.11280723
52 8.11945693
53 8.11945693
54 8.12038438
55 8.12038438
56 8.16440276
57 8.16440276
58 8.16829063
59 8.16829063
60 8.25293911
61 9.64353316
62 9.69984932
63 9.69984932
64 9.70401414
65 9.74694783
66 9.74694783
67 9.75617442
68 9.79482279
69 22.47279468
70 22.58056149
Total CPU time for UHF = 1.643 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.819 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 | 0.553740 | 15.068022 |
| 2 | 0.556563 | 15.144845 |
| 3 | 0.795853 | 21.656256 |
| 4 | 0.798951 | 21.740560 |
| 5 | 0.857984 | 23.346928 |
| 6 | 0.858697 | 23.366327 |
| 7 | 0.959059 | 26.097319 |
| 8 | 0.979664 | 26.658011 |
| 9 | 1.003858 | 27.316364 |
| 10 | 1.003858 | 27.316364 |
| 11 | 1.018456 | 27.713598 |
| 12 | 1.018456 | 27.713598 |
| 13 | 1.075587 | 29.268219 |
| 14 | 1.075587 | 29.268219 |
| 15 | 1.077738 | 29.326732 |
| 16 | 1.077738 | 29.326732 |
| 17 | 1.244704 | 33.870116 |
| 18 | 1.246419 | 33.916775 |
| 19 | 1.662514 | 45.239306 |
| 20 | 1.667491 | 45.374740 |
-------------------------------------------------------------
*** 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| -13.601215 -13.601215| 0.054222 0.054222| 0.961757 0.961757| -13.549066 -13.549066|
| 2| 1.358849 1.358849| -0.805922 -0.805922| 0.980230 0.980230| 0.568860 0.568860|
| 3| 6.904146 6.904146| -0.164295 -0.164295| 0.993617 0.993617| 6.740900 6.740900|
| 4| 9.734453 9.734453| -0.974355 -0.974355| 0.968188 0.968188| 8.791094 8.791094|
| 5| 11.703951 11.703951| -0.503057 -0.503057| 0.979483 0.979483| 11.211215 11.211215|
| 6| 12.676171 12.676171| -0.343292 -0.343292| 0.988187 0.988187| 12.336935 12.336935|
| 7| 12.676171 12.676171| -0.343292 -0.343292| 0.988187 0.988187| 12.336935 12.336935|
| 8| 15.189489 15.189489| -0.587296 -0.587296| 0.977215 0.977215| 14.615574 14.615574|
| 9| 15.189489 15.189489| -0.587296 -0.587296| 0.977215 0.977215| 14.615574 14.615574|
| 10| 19.515546 19.515546| -0.664070 -0.664070| 0.962988 0.962988| 18.876055 18.876055|
| 11| 30.118230 30.118230| -0.777833 -0.777833| 0.549860 0.549860| 29.690530 29.690530|
| 12| 33.618843 33.618843| -0.112202 -0.112202| 0.314680 0.314680| 33.583536 33.583536|
| 13| 49.312052 49.312052| -0.768211 -0.768211| 0.750910 0.750910| 48.735195 48.735195|
| 14| 49.312052 49.312052| -0.768211 -0.768211| 0.750910 0.750910| 48.735195 48.735195|
| 15| 50.383062 50.383062| -0.744550 -0.744550| 0.883332 0.883332| 49.725377 49.725377|
| 16| 51.557519 51.557519| -0.861515 -0.861515| 0.776538 0.776538| 50.888520 50.888520|
| 17| 51.740228 51.740228| -1.048130 -1.048130| 0.924156 0.924156| 50.771592 50.771592|
| 18| 51.740228 51.740228| -1.048130 -1.048130| 0.924156 0.924156| 50.771592 50.771592|
| 19| 56.272290 56.272290| -0.594280 -0.594280| 0.952507 0.952507| 55.706234 55.706234|
| 20| 56.272290 56.272290| -0.594280 -0.594280| 0.952507 0.952507| 55.706234 55.706234|
| 21| 56.364001 56.364001| -0.575060 -0.575060| 0.925554 0.925554| 55.831752 55.831752|
| 22| 56.364001 56.364001| -0.575060 -0.575060| 0.925554 0.925554| 55.831752 55.831752|
| 23| 56.732299 56.732299| -0.974276 -0.974276| 0.422263 0.422263| 56.320899 56.320899|
| 24| 57.488117 57.488117| -0.694566 -0.694566| 0.947829 0.947829| 56.829787 56.829787|
| 25| 57.488117 57.488117| -0.694566 -0.694566| 0.947829 0.947829| 56.829787 56.829787|
| 26| 57.848503 57.848503| -0.651032 -0.651032| 0.830810 0.830810| 57.307619 57.307619|
| 27| 57.848503 57.848503| -0.651032 -0.651032| 0.830810 0.830810| 57.307619 57.307619|
| 28| 64.263629 64.263629| -1.502384 -1.502384| 0.451044 0.451044| 63.585988 63.585988|
| 29| 83.505129 83.505129| -0.190895 -0.190895| 0.210770 0.210770| 83.464894 83.464894|
| 30| 85.811934 85.811934| 0.981666 0.981666| 0.196016 0.196016| 86.004357 86.004357|
| 31| 120.428484 120.428484| -0.632314 -0.632314| 0.678477 0.678477| 119.999474 119.999474|
| 32| 120.428484 120.428484| -0.632314 -0.632314| 0.678477 0.678477| 119.999474 119.999474|
| 33| 122.220038 122.220038| -0.833934 -0.833934| 0.800093 0.800093| 121.552813 121.552813|
| 34| 122.220038 122.220038| -0.833934 -0.833934| 0.800093 0.800093| 121.552813 121.552813|
| 35| 123.027227 123.027227| -0.571069 -0.571069| 0.858693 0.858693| 122.536855 122.536855|
| 36| 124.340778 124.340778| -0.638226 -0.638226| 0.894500 0.894500| 123.769885 123.769885|
| 37| 164.756691 164.756691| -0.816128 -0.816128| 0.957006 0.957006| 163.975651 163.975651|
| 38| 164.756691 164.756691| -0.816128 -0.816128| 0.957006 0.957006| 163.975651 163.975651|
| 39| 164.756691 164.756691| -0.813416 -0.813416| 0.956796 0.956796| 163.978418 163.978418|
| 40| 164.756691 164.756691| -0.813416 -0.813416| 0.956796 0.956796| 163.978418 163.978418|
| 41| 164.771284 164.771284| -0.803204 -0.803204| 0.954756 0.954756| 164.004420 164.004420|
| 42| 164.771284 164.771284| -0.803204 -0.803204| 0.954756 0.954756| 164.004420 164.004420|
| 43| 165.025449 165.025449| -0.788247 -0.788247| 0.944280 0.944280| 164.281123 164.281123|
| 44| 165.616128 165.616128| -0.851668 -0.851668| 0.954702 0.954702| 164.803039 164.803039|
| 45| 165.616128 165.616128| -0.851668 -0.851668| 0.954702 0.954702| 164.803039 164.803039|
| 46| 165.616512 165.616512| -0.854315 -0.854315| 0.954914 0.954914| 164.800714 164.800714|
| 47| 165.616512 165.616512| -0.854315 -0.854315| 0.954914 0.954914| 164.800714 164.800714|
| 48| 165.629717 165.629717| -0.843835 -0.843835| 0.940812 0.940812| 164.835827 164.835827|
| 49| 165.629717 165.629717| -0.843835 -0.843835| 0.940812 0.940812| 164.835827 164.835827|
| 50| 165.917189 165.917189| -0.840993 -0.840993| 0.948546 0.948546| 165.119469 165.119469|
| 51| 220.760729 220.760729| -2.075702 -2.075702| 0.870005 0.870005| 218.954857 218.954857|
| 52| 220.941677 220.941677| -2.196537 -2.196537| 0.852540 0.852540| 219.069042 219.069042|
| 53| 220.941677 220.941677| -2.196537 -2.196537| 0.852540 0.852540| 219.069042 219.069042|
| 54| 220.966914 220.966914| -2.264531 -2.264531| 0.866565 0.866565| 219.004550 219.004550|
| 55| 220.966914 220.966914| -2.264531 -2.264531| 0.866565 0.866565| 219.004550 219.004550|
| 56| 222.164715 222.164715| -2.358114 -2.358114| 0.860093 0.860093| 220.136517 220.136517|
| 57| 222.164715 222.164715| -2.358114 -2.358114| 0.860093 0.860093| 220.136517 220.136517|
| 58| 222.270509 222.270509| -2.314062 -2.314062| 0.855444 0.855444| 220.290959 220.290959|
| 59| 222.270509 222.270509| -2.314062 -2.314062| 0.855444 0.855444| 220.290959 220.290959|
| 60| 224.573912 224.573912| -2.582874 -2.582874| 0.747399 0.747399| 222.643475 222.643475|
| 61| 262.413903 262.413903| -2.768483 -2.768483| 0.593958 0.593958| 260.769542 260.769542|
| 62| 263.946344 263.946344| -1.757317 -1.757317| 0.916388 0.916388| 262.335960 262.335960|
| 63| 263.946344 263.946344| -1.757317 -1.757317| 0.916388 0.916388| 262.335960 262.335960|
| 64| 264.059675 264.059675| -2.720610 -2.720610| 0.805071 0.805071| 261.869391 261.869391|
| 65| 265.227960 265.227960| -1.840987 -1.840987| 0.893410 0.893410| 263.583203 263.583203|
| 66| 265.227960 265.227960| -1.840987 -1.840987| 0.893410 0.893410| 263.583203 263.583203|
| 67| 265.479028 265.479028| -2.058628 -2.058628| 0.826009 0.826009| 263.778582 263.778582|
| 68| 266.530704 266.530704| -1.802056 -1.802056| 0.808228 0.808228| 265.074232 265.074232|
| 69| 611.515891 611.515891| -0.985396 -0.985396| 0.965407 0.965407| 610.564583 610.564583|
| 70| 614.448375 614.448375| -1.112516 -1.112516| 0.955300 0.955300| 613.385588 613.385588|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.549066 eV
UG0W0 LUMO energy: 0.568860 eV
UG0W0 HOMO-LUMO gap : 14.117926 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028922 au
RPA@UG0W0 correlation energy: -0.028625 au
GM@UG0W0 total energy : -1.054940 au
GM@UG0W0 correlation energy: -0.054642 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.324319 | 8.825175 |
| 2 | 0.327363 | 8.908013 |
| 3 | 0.480837 | 13.084241 |
| 4 | 0.487292 | 13.259895 |
| 5 | 0.592504 | 16.122862 |
| 6 | 0.596703 | 16.237110 |
| 7 | 0.596703 | 16.237110 |
| 8 | 0.611754 | 16.646670 |
| 9 | 0.611754 | 16.646670 |
| 10 | 0.613746 | 16.700868 |
| 11 | 0.647016 | 17.606212 |
| 12 | 0.647374 | 17.615949 |
| 13 | 0.837429 | 22.787611 |
| 14 | 0.837429 | 22.787611 |
| 15 | 0.839055 | 22.831846 |
| 16 | 0.839055 | 22.831846 |
| 17 | 0.936682 | 25.488418 |
| 18 | 0.941731 | 25.625816 |
| 19 | 1.236775 | 33.654368 |
| 20 | 1.238915 | 33.712602 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.710542 0.504870 0.110184
3 -0.000000 0.000000 0.478500 0.228963 0.073396
4 0.000000 -0.000000 0.000000 0.000000 0.000000
5 -0.000000 0.000000 -1.046347 1.094841 0.432465
6 -0.000000 -0.000000 -0.000000 0.000000 0.000000
7 0.000000 -0.000000 -0.000000 0.000000 0.000000
8 -1.185497 -0.619864 -0.000000 1.789634 0.729877
9 0.619864 -1.185497 -0.000000 1.789634 0.729877
10 -0.000000 0.000000 -0.000000 0.000000 0.000000
11 0.000000 0.000000 -0.056086 0.003146 0.001357
12 -0.000000 -0.000000 -0.000000 0.000000 0.000000
13 0.036979 0.000132 0.000000 0.001367 0.000763
14 -0.000132 0.036979 0.000000 0.001367 0.000763
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 -0.271495 0.073710 0.046276
19 -0.000000 -0.000000 -0.001902 0.000004 0.000003
20 0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.825175 eV f = 0.0000 <S**2> = 0.2058
-------------------------------------------------------------
1A -> 2A = 0.699057
1B -> 2B = -0.699057
-------------------------------------------------------------
Excitation n. 2: 8.908013 eV f = 0.1102 <S**2> = 0.2161
-------------------------------------------------------------
1A -> 2A = 0.698711
1B -> 2B = 0.698711
-------------------------------------------------------------
Excitation n. 3: 13.084241 eV f = 0.0734 <S**2> = 1.0046
-------------------------------------------------------------
1A -> 3A = -0.696684
1A -> 5A = -0.108284
1B -> 3B = -0.696684
1B -> 5B = -0.108284
-------------------------------------------------------------
Excitation n. 4: 13.259895 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 3A = -0.701172
1B -> 3B = 0.701172
-------------------------------------------------------------
Excitation n. 5: 16.122862 eV f = 0.4325 <S**2> = 1.0067
-------------------------------------------------------------
1A -> 3A = -0.105585
1A -> 4A = 0.108433
1A -> 5A = 0.666916
1A -> 10A = 0.152178
1B -> 3B = -0.105585
1B -> 4B = 0.108433
1B -> 5B = 0.666916
1B -> 10B = 0.152178
-------------------------------------------------------------
Excitation n. 6: 16.237110 eV f = 0.0000 <S**2> = 1.0304
-------------------------------------------------------------
1A -> 7A = -0.679395
1A -> 8A = 0.173647
1B -> 6B = 0.534766
1B -> 7B = 0.427187
1B -> 8B = -0.158026
-------------------------------------------------------------
Excitation n. 7: 16.237110 eV f = 0.0000 <S**2> = 1.0304
-------------------------------------------------------------
1A -> 6A = 0.679395
1A -> 9A = 0.173647
1B -> 6B = 0.427187
1B -> 7B = -0.534766
1B -> 9B = -0.158026
-------------------------------------------------------------
Excitation n. 8: 16.646670 eV f = 0.7299 <S**2> = 0.9761
-------------------------------------------------------------
1A -> 7A = -0.675358
1A -> 8A = 0.193321
1B -> 6B = -0.538779
1B -> 7B = -0.412985
1B -> 8B = 0.174760
-------------------------------------------------------------
Excitation n. 9: 16.646670 eV f = 0.7299 <S**2> = 0.9761
-------------------------------------------------------------
1A -> 6A = 0.675358
1A -> 9A = 0.193321
1B -> 6B = -0.412985
1B -> 7B = 0.538779
1B -> 9B = 0.174760
-------------------------------------------------------------
Excitation n. 10: 16.700868 eV f = 0.0000 <S**2> = 0.8472
-------------------------------------------------------------
1A -> 4A = -0.178081
1A -> 5A = -0.660493
1A -> 10A = -0.154785
1B -> 4B = 0.178081
1B -> 5B = 0.660493
1B -> 10B = 0.154785
-------------------------------------------------------------
Excitation n. 11: 17.606212 eV f = 0.0014 <S**2> = 0.8786
-------------------------------------------------------------
1A -> 4A = -0.696417
1A -> 5A = 0.101415
1B -> 4B = -0.696417
1B -> 5B = 0.101415
-------------------------------------------------------------
Excitation n. 12: 17.615949 eV f = 0.0000 <S**2> = 0.8994
-------------------------------------------------------------
1A -> 4A = 0.681704
1A -> 5A = -0.175267
1B -> 4B = -0.681704
1B -> 5B = 0.175267
-------------------------------------------------------------
Excitation n. 13: 22.787611 eV f = 0.0008 <S**2> = 1.0236
-------------------------------------------------------------
1A -> 6A = -0.107775
1A -> 7A = -0.164607
1A -> 8A = -0.647978
1A -> 9A = 0.203016
1B -> 7B = -0.178128
1B -> 8B = -0.679027
-------------------------------------------------------------
Excitation n. 14: 22.787611 eV f = 0.0008 <S**2> = 1.0236
-------------------------------------------------------------
1A -> 6A = 0.164607
1A -> 7A = -0.107775
1A -> 8A = -0.203016
1A -> 9A = -0.647978
1B -> 6B = -0.178128
1B -> 9B = -0.679027
-------------------------------------------------------------
Excitation n. 15: 22.831846 eV f = 0.0000 <S**2> = 0.9698
-------------------------------------------------------------
1A -> 7A = 0.155973
1A -> 8A = 0.670134
1A -> 9A = -0.140499
1B -> 7B = -0.151441
1B -> 8B = -0.681829
-------------------------------------------------------------
Excitation n. 16: 22.831846 eV f = 0.0000 <S**2> = 0.9698
-------------------------------------------------------------
1A -> 6A = -0.155973
1A -> 8A = 0.140499
1A -> 9A = 0.670134
1B -> 6B = -0.151441
1B -> 9B = -0.681829
-------------------------------------------------------------
Excitation n. 17: 25.488418 eV f = 0.0000 <S**2> = 1.0826
-------------------------------------------------------------
1A -> 5A = 0.150860
1A -> 10A = -0.686861
1B -> 5B = -0.150860
1B -> 10B = 0.686861
-------------------------------------------------------------
Excitation n. 18: 25.625816 eV f = 0.0463 <S**2> = 0.9090
-------------------------------------------------------------
1A -> 5A = -0.150818
1A -> 10A = 0.687331
1B -> 5B = -0.150818
1B -> 10B = 0.687331
-------------------------------------------------------------
Excitation n. 19: 33.654368 eV f = 0.0000 <S**2> = 1.0355
-------------------------------------------------------------
1A -> 11A = -0.688518
1A -> 12A = 0.148849
1B -> 11B = 0.688518
1B -> 12B = -0.148849
-------------------------------------------------------------
Excitation n. 20: 33.712602 eV f = 0.0000 <S**2> = 0.9672
-------------------------------------------------------------
1A -> 11A = 0.686021
1A -> 12A = -0.160273
1B -> 11B = 0.686021
1B -> 12B = -0.160273
Thomas-Reiche-Kuhn sum rule = 2.124962
-------------------------------------------------------------------------------
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 = -1.0002978534
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.518 seconds
Total CPU time for QuAcK = 19.102 seconds
Reference in New Issue Copy Permalink