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sfBSE/output/H2/SF-BSE/h2_sf_bse_27.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000110 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.461955 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
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 3.4015070258
------------------
Nuclear repulsion energy = 0.2939873393
------------------
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 = 1.141 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9661059766 | -0.6673485756 | 1.000000 |
| 2 | -0.9804875349 | -0.6534123636 | 0.024564 |
| 3 | -0.9822047167 | -0.6478428616 | 0.008968 |
| 4 | -0.9824318811 | -0.6457506352 | 0.003360 |
| 5 | -0.9824652548 | -0.6449727551 | 0.001296 |
| 6 | -0.9824706737 | -0.6446833370 | 0.000515 |
| 7 | -0.9824716326 | -0.6445753344 | 0.000211 |
| 8 | -0.9824718138 | -0.6445348999 | 0.000089 |
| 9 | -0.9824718496 | -0.6445197158 | 0.000038 |
| 10 | -0.9824718569 | -0.6445139982 | 0.000017 |
| 11 | -0.9824718584 | -0.6445118400 | 0.000007 |
| 12 | -0.9824718587 | -0.6445110236 | 0.000003 |
| 13 | -0.9824718588 | -0.6445107142 | 0.000002 |
| 14 | -0.9824718588 | -0.6445105968 | 0.000001 |
| 15 | -0.9824718588 | -0.6445105521 | 0.000000 |
| 16 | -0.9824718588 | -0.6445105351 | 0.000000 |
| 17 | -0.9824718588 | -0.6445105287 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5477774473 au
One-electron a energy: -1.5477774473 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0638124475 au
Kinetic a energy: 1.0638124475 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.6115898949 au
Potential a energy: -2.6115898949 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2713182493 au
Two-electron aa energy: 0.2713182493 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9158287779 au
Hartree aa energy: 0.9158287779 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6445105287 au
Exchange a energy: -0.6445105287 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2764591980 au
Nuclear repulsion: 0.2939873393 au
UHF energy: -0.9824718588 au
-------------------------------------------------
UHF HOMO a energy: -11.625474 eV
UHF LUMO a energy: 6.324117 eV
UHF HOMOa-LUMOa gap: 17.949592 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.263177 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 0.000000 -0.000002 0.000002
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.69571418 -0.76345222 0.09203155 -0.01845400 0.00000000
2 -0.00467765 0.00098120 0.17482625 -0.19140065 0.00000000
3 -0.01494923 -0.01317984 -1.83958458 1.86522211 0.00000000
4 -0.05717409 -0.07968391 1.22119647 -2.09604919 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.47619586
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03341619
7 -0.00333927 0.00021406 -0.07294857 -0.07134010 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.71376269
9 0.00000000 0.00000000 0.00000000 0.00000000 0.12026022
10 0.01696919 0.00558572 0.25987442 0.26591207 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.94915827
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.06660548
13 0.00267017 0.00922167 -0.13597030 -0.11018421 0.00000000
14 0.00052374 -0.00053173 0.01719846 -0.01489849 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00055363
17 0.00052374 -0.00053173 0.01719846 -0.01489849 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003885
19 0.00049275 -0.00039834 0.01449692 -0.01661732 0.00000000
20 0.00006573 -0.00107848 0.18957754 -0.19361901 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00075648
23 0.00006573 -0.00107848 0.18957754 -0.19361901 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00005308
25 0.00290577 0.00027654 0.21252626 -0.18485406 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.69527834
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.02181951
28 -0.00275711 -0.00047613 -0.04704508 -0.04879393 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.31093792
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.30736683
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.04878991
33 -0.00275711 -0.00047613 -0.04704508 -0.04879393 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02156892
35 -0.00542976 -0.00075072 -0.10155512 -0.10443829 0.00000000
36 0.69571355 0.76345256 0.09203124 0.01845411 0.00000000
37 -0.00467767 -0.00098119 0.17482580 0.19140109 0.00000000
38 -0.01494935 0.01317952 -1.83958020 -1.86522671 0.00000000
39 -0.05717376 0.07968428 1.22119142 2.09605218 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.47619589
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03341619
42 0.00333928 0.00021414 0.07294872 -0.07133996 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 1.71376279
44 0.00000000 0.00000000 0.00000000 0.00000000 0.12026023
45 -0.01696921 0.00558545 -0.25987498 0.26591159 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.94915835
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.06660548
48 -0.00267007 0.00922192 0.13597050 -0.11018394 0.00000000
49 0.00052374 0.00053173 0.01719842 0.01489853 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00055363
52 0.00052374 0.00053173 0.01719842 0.01489853 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00003885
54 0.00049275 0.00039834 0.01449688 0.01661736 0.00000000
55 0.00006573 0.00107851 0.18957708 0.19361949 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00075648
58 0.00006573 0.00107851 0.18957708 0.19361949 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005308
60 0.00290577 -0.00027651 0.21252583 0.18485460 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.69527838
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.02181951
63 0.00275712 -0.00047608 0.04704519 -0.04879384 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.31093794
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.30736685
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.04878991
68 0.00275712 -0.00047608 0.04704519 -0.04879384 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.02156892
70 0.00542977 -0.00075061 0.10155534 -0.10443810 0.00000000
6 7 8 9 10
1 0.00000000 -0.02503438 0.00000000 0.00000000 0.43440582
2 0.00000000 0.04349843 0.00000000 0.00000000 0.03179600
3 0.00000000 -0.59870707 0.00000000 0.00000000 -0.46050350
4 0.00000000 0.28857054 0.00000000 0.00000000 0.99056148
5 -0.03341619 0.00000000 -0.49652013 0.22367442 0.00000000
6 0.47619586 0.00000000 -0.22367442 -0.49652013 0.00000000
7 0.00000000 0.43558798 0.00000000 0.00000000 0.71484151
8 0.12026022 0.00000000 1.79675096 -0.80940771 0.00000000
9 -1.71376269 0.00000000 0.80940771 1.79675096 0.00000000
10 0.00000000 -1.56140479 0.00000000 0.00000000 -2.62224005
11 -0.06660548 0.00000000 -1.08880895 0.49049110 0.00000000
12 0.94915827 0.00000000 -0.49049110 -1.08880895 0.00000000
13 0.00000000 0.91098172 0.00000000 0.00000000 1.96005265
14 0.00000000 0.00393676 0.00000000 0.00000000 0.00912060
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00003885 0.00000000 -0.00091590 0.00041260 0.00000000
17 0.00000000 0.00393676 0.00000000 0.00000000 0.00912060
18 0.00055363 0.00000000 -0.00041260 -0.00091590 0.00000000
19 0.00000000 0.00755671 0.00000000 0.00000000 0.00527318
20 0.00000000 0.06508012 0.00000000 0.00000000 0.05660885
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00005308 0.00000000 0.00669622 -0.00301654 0.00000000
23 0.00000000 0.06508012 0.00000000 0.00000000 0.05660885
24 -0.00075648 0.00000000 0.00301654 0.00669622 0.00000000
25 0.00000000 0.01893338 0.00000000 0.00000000 0.09978688
26 -0.04878991 0.00000000 -0.71823554 0.32355368 0.00000000
27 0.31093792 0.00000000 -0.14469760 -0.32120470 0.00000000
28 0.00000000 0.27961759 0.00000000 0.00000000 0.45639839
29 -0.02181951 0.00000000 -0.32120470 0.14469760 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.02156892 0.00000000 -0.32473357 0.14628731 0.00000000
32 0.69527834 0.00000000 -0.32355368 -0.71823554 0.00000000
33 0.00000000 0.27961759 0.00000000 0.00000000 0.45639839
34 0.30736683 0.00000000 -0.14628731 -0.32473357 0.00000000
35 0.00000000 0.62339457 0.00000000 0.00000000 1.03666438
36 0.00000000 -0.02503423 0.00000000 0.00000000 -0.43440556
37 0.00000000 0.04349838 0.00000000 0.00000000 -0.03179584
38 0.00000000 -0.59870678 0.00000000 0.00000000 0.46050268
39 0.00000000 0.28857038 0.00000000 0.00000000 -0.99056137
40 -0.03341619 0.00000000 0.49652009 -0.22367440 0.00000000
41 0.47619589 0.00000000 0.22367440 0.49652009 0.00000000
42 0.00000000 -0.43558796 0.00000000 0.00000000 0.71484152
43 0.12026023 0.00000000 -1.79675082 0.80940764 0.00000000
44 -1.71376279 0.00000000 -0.80940764 -1.79675082 0.00000000
45 0.00000000 1.56140469 0.00000000 0.00000000 -2.62224007
46 -0.06660548 0.00000000 1.08880888 -0.49049107 0.00000000
47 0.94915835 0.00000000 0.49049107 1.08880888 0.00000000
48 0.00000000 -0.91098169 0.00000000 0.00000000 1.96005264
49 0.00000000 0.00393675 0.00000000 0.00000000 -0.00912059
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00003885 0.00000000 -0.00091590 0.00041260 0.00000000
52 0.00000000 0.00393675 0.00000000 0.00000000 -0.00912059
53 -0.00055363 0.00000000 -0.00041260 -0.00091590 0.00000000
54 0.00000000 0.00755671 0.00000000 0.00000000 -0.00527317
55 0.00000000 0.06508008 0.00000000 0.00000000 -0.05660873
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00005308 0.00000000 0.00669622 -0.00301654 0.00000000
58 0.00000000 0.06508008 0.00000000 0.00000000 -0.05660873
59 0.00075648 0.00000000 0.00301654 0.00669622 0.00000000
60 0.00000000 0.01893335 0.00000000 0.00000000 -0.09978675
61 -0.04878991 0.00000000 0.71823548 -0.32355365 0.00000000
62 0.31093794 0.00000000 0.14469759 0.32120467 0.00000000
63 0.00000000 -0.27961758 0.00000000 0.00000000 0.45639839
64 -0.02181951 0.00000000 0.32120467 -0.14469759 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.02156892 0.00000000 0.32473355 -0.14628729 0.00000000
67 0.69527838 0.00000000 0.32355365 0.71823548 0.00000000
68 0.00000000 -0.27961758 0.00000000 0.00000000 0.45639839
69 0.30736685 0.00000000 0.14628729 0.32473355 0.00000000
70 0.00000000 -0.62339453 0.00000000 0.00000000 1.03666439
11 12 13 14 15
1 2.06381879 -1.93255591 0.00877675 0.00000000 0.00000000
2 0.92320643 -1.14988630 -0.04502986 0.00000000 0.00000000
3 -4.70757988 5.41966763 0.27504887 0.00000000 0.00000000
4 0.37635995 -0.65091315 -0.08319915 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 1.48645536 -0.29666312
6 0.00000000 0.00000000 0.00000000 -0.29666312 -1.48645536
7 -0.01838648 0.22345197 1.33441416 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -5.61605937 1.12083939
9 0.00000000 0.00000000 0.00000000 1.12083939 5.61605937
10 0.05917732 -0.86082288 -5.04465476 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 1.03482809 -0.20652846
12 0.00000000 0.00000000 0.00000000 -0.20652846 -1.03482809
13 0.08941324 0.79295847 1.02280595 0.00000000 0.00000000
14 0.04492200 -0.03700224 -0.02053018 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.04163134 -0.00830868
17 0.04492200 -0.03700224 -0.02053018 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00830868 -0.04163134
19 0.03393590 -0.04548797 0.02941640 0.00000000 0.00000000
20 0.66170070 -0.76234314 0.05064062 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.28619368 0.05711783
23 0.66170070 -0.76234314 0.05064062 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.05711783 0.28619368
25 0.75772564 -0.70156353 -0.45808857 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 2.20876424 -0.44081976
27 0.00000000 0.00000000 0.00000000 -0.19714059 -0.98778940
28 -0.01420010 0.13425862 0.87514982 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.98778940 -0.19714059
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.96575012 -0.19274205
32 0.00000000 0.00000000 0.00000000 -0.44081976 -2.20876424
33 -0.01420010 0.13425862 0.87514982 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.19274205 -0.96575012
35 -0.01313650 0.33203986 1.93392454 0.00000000 0.00000000
36 2.06381791 1.93255705 0.00877669 0.00000000 0.00000000
37 0.92320582 1.14988677 -0.04502988 0.00000000 0.00000000
38 -4.70757706 -5.41967006 0.27504896 0.00000000 0.00000000
39 0.37635971 0.65091332 -0.08319919 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 1.48645536 -0.29666312
41 0.00000000 0.00000000 0.00000000 -0.29666312 -1.48645536
42 0.01838625 0.22345193 -1.33441408 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -5.61605936 1.12083939
44 0.00000000 0.00000000 0.00000000 1.12083939 5.61605936
45 -0.05917649 -0.86082275 5.04465446 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 1.03482810 -0.20652846
47 0.00000000 0.00000000 0.00000000 -0.20652846 -1.03482810
48 -0.08941395 0.79295837 -1.02280588 0.00000000 0.00000000
49 0.04492198 0.03700227 -0.02053018 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.04163134 0.00830868
52 0.04492198 0.03700227 -0.02053018 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00830868 0.04163134
54 0.03393587 0.04548799 0.02941640 0.00000000 0.00000000
55 0.66170030 0.76234347 0.05064060 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.28619370 -0.05711784
58 0.66170030 0.76234347 0.05064060 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.05711784 -0.28619370
60 0.75772527 0.70156391 -0.45808862 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 2.20876423 -0.44081976
62 0.00000000 0.00000000 0.00000000 -0.19714059 -0.98778939
63 0.01419996 0.13425860 -0.87514977 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.98778939 -0.19714059
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.96575011 -0.19274204
67 0.00000000 0.00000000 0.00000000 -0.44081976 -2.20876423
68 0.01419996 0.13425860 -0.87514977 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.19274204 -0.96575011
70 0.01313617 0.33203980 -1.93392441 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 0.49541512 0.10688788 1.59542058 0.20281213 0.00000000
6 -0.10688788 0.49541512 0.20281213 -1.59542058 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 -1.90500138 -0.41101201 -6.08006199 -0.77290612 0.00000000
9 0.41101201 -1.90500138 -0.77290612 6.08006199 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 0.27090167 0.05844817 1.27990800 0.16270372 0.00000000
12 -0.05844817 0.27090167 0.16270372 -1.27990800 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.09159996
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00009190
16 -0.09106221 -0.01964705 0.00806755 0.00102556 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.09159996
18 0.01964705 -0.09106221 0.00102556 -0.00806755 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 0.65379101
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00065594
22 0.63847049 0.13775268 -0.06010984 -0.00764125 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.65379101
24 -0.13775268 0.63847049 -0.00764125 0.06010984 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 0.72748655 0.15695826 2.34521964 0.29812765 0.00000000
27 -0.07019387 0.32534187 0.13332674 -1.04881411 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00589630
29 0.32534187 0.07019387 1.04881411 0.13332674 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000592
31 0.34009301 0.07337649 1.06215240 0.13502232 0.00000000
32 -0.15695826 0.72748655 0.29812765 -2.34521964 0.00000000
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52 0.00000000 -0.05054270 0.22218911 3.53684568 -3.57037134
53 0.00017983 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.00000000 0.01555104 -0.27949977 3.29755231 -3.38371450
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00008773 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.01555104 -0.27949977 3.29755231 -3.38371450
59 0.00000559 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.01439744 -0.91876390 3.22145109 -3.56956737
61 3.75118395 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.10693794 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 1.64763854 -1.61367466 0.00970917 -0.31692115
64 1.67758046 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 -0.23912051 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 1.64763854 -1.61367466 0.00970917 -0.31692115
69 -0.10481089 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.80151916 -3.00619126 0.15589170 -0.46507994
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.51338167 0.53089719 -0.04063323 -0.13131755 0.00000000
2 0.00038474 0.04178449 -0.25283437 0.28427090 0.00000000
3 -0.45392000 -0.72074411 2.09762738 -2.14457055 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.52266521
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00070152
17 0.00539337 0.00716929 -0.01852604 0.01540492 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000013
19 0.00481403 0.00767724 -0.01510026 0.01732846 0.00000000
20 0.04225878 0.07485960 -0.22169417 0.22750849 0.00000000
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33 -0.00371795 0.02122082 0.05876291 0.06508218 0.00000000
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70 0.00731529 0.04551410 -0.12660826 0.14028087 0.00000000
6 7 8 9 10
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11 12 13 14 15
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16 17 18 19 20
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68 0.00000000 1.63819213 1.55326735 0.00978848 -0.31707975
69 -0.03894836 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.77999404 2.88403259 0.15608727 -0.46534938
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.57791264
2 -0.42722831
3 0.23240703
4 0.26155609
5 0.40571728
6 0.40571728
7 0.48972419
8 0.58040219
9 0.58040219
10 0.85303880
11 1.12255416
12 1.17656123
13 1.58231739
14 1.79045163
15 1.79045163
16 1.86728346
17 1.86728346
18 1.86988722
19 1.86988722
20 2.00749130
21 2.00749130
22 2.08075327
23 2.12449501
24 2.12449501
25 2.27417401
26 2.45670495
27 2.45670495
28 3.01696968
29 3.06137923
30 3.21392487
31 4.37302934
32 4.37302934
33 4.50653494
34 4.50653494
35 4.50994535
36 4.70709624
37 5.89379363
38 5.89379363
39 5.95989541
40 6.00831252
41 6.00831252
42 6.05107392
43 6.05107392
44 6.05803250
45 6.05803250
46 6.09914069
47 6.09914069
48 6.29860359
49 6.29860359
50 6.83378199
51 8.04050861
52 8.04050861
53 8.08742786
54 8.08742786
55 8.16345975
56 8.16345975
57 8.32087479
58 8.42052386
59 8.42052386
60 9.11456303
61 9.61975504
62 9.69237337
63 9.69237337
64 9.69364719
65 9.73530308
66 9.73530308
67 9.94521653
68 9.96131775
69 22.66658559
70 23.14748326
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.00967158
2 0.11529238
3 0.32002741
4 0.38960180
5 0.47602151
6 0.47602151
7 0.58774170
8 0.64726064
9 0.64726064
10 0.91448824
11 1.22521152
12 1.26049138
13 1.64935703
14 1.85251511
15 1.85251511
16 1.92496169
17 1.92496169
18 1.94116931
19 1.94116931
20 2.05352018
21 2.05352018
22 2.15641696
23 2.17008438
24 2.17008438
25 2.32908522
26 2.50063114
27 2.50063114
28 3.09500612
29 3.11462112
30 3.28071923
31 4.42426457
32 4.42426457
33 4.55530567
34 4.55530567
35 4.56448815
36 4.74977539
37 5.92804174
38 5.92804174
39 5.99315742
40 6.04151721
41 6.04151721
42 6.08375440
43 6.08375440
44 6.09066063
45 6.09066063
46 6.13165577
47 6.13165577
48 6.33115755
49 6.33115755
50 6.87009007
51 8.08696840
52 8.08696840
53 8.13348227
54 8.13348227
55 8.20896194
56 8.20896194
57 8.36572886
58 8.46419808
59 8.46419808
60 9.15621260
61 9.68430460
62 9.73735929
63 9.73735929
64 9.74562475
65 9.77968235
66 9.77968235
67 9.98866901
68 10.01206943
69 22.67936087
70 23.16063507
Total CPU time for UHF = 1.297 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.599 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 | 0.674002 | 18.340539 |
| 2 | 0.711628 | 19.364379 |
| 3 | 0.838440 | 22.815110 |
| 4 | 0.854993 | 23.265540 |
| 5 | 0.854993 | 23.265540 |
| 6 | 0.859594 | 23.390750 |
| 7 | 0.963614 | 26.221273 |
| 8 | 0.997653 | 27.147518 |
| 9 | 0.997653 | 27.147518 |
| 10 | 1.074699 | 29.244054 |
| 11 | 1.074699 | 29.244054 |
| 12 | 1.108508 | 30.164032 |
| 13 | 1.186127 | 32.276152 |
| 14 | 1.186127 | 32.276152 |
| 15 | 1.319120 | 35.895085 |
| 16 | 1.453585 | 39.554065 |
| 17 | 1.589262 | 43.246033 |
| 18 | 1.628434 | 44.311947 |
| 19 | 1.752375 | 47.684559 |
| 20 | 1.791413 | 48.746826 |
-------------------------------------------------------------
*** 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| -15.725804 0.263177| 0.205923 -0.971965| 0.956817 0.977765| -15.528773 -0.687176|
| 2| -11.625474 3.137265| -0.009719 -0.708880| 0.965098 0.983353| -11.634854 2.440186|
| 3| 6.324117 8.708390| -0.156228 -0.858497| 0.994336 0.973774| 6.168774 7.872407|
| 4| 7.117304 10.601605| -0.139579 -1.211718| 0.994535 0.962077| 6.978487 9.435839|
| 5| 11.040129 12.953205| -0.366521 -0.665027| 0.988027 0.977127| 10.677997 12.303390|
| 6| 11.040129 12.953205| -0.366521 -0.665027| 0.988027 0.977127| 10.677997 12.303390|
| 7| 13.326074 15.993266| -0.466092 -0.846578| 0.985482 0.969602| 12.866749 15.172422|
| 8| 15.793548 17.612859| -0.369096 -0.694867| 0.987928 0.967037| 15.428908 16.940897|
| 9| 15.793548 17.612859| -0.369096 -0.694867| 0.987928 0.967037| 15.428908 16.940897|
| 10| 23.212368 24.884493| -0.534055 -0.811658| 0.966567 0.834539| 22.696168 24.207132|
| 11| 30.546255 33.339704| -0.402237 -1.884318| 0.363209 0.411679| 30.400158 32.563970|
| 12| 32.015862 34.299718| -0.969458 -0.691710| 0.602407 0.358461| 31.431853 34.051767|
| 13| 43.057049 44.881291| -0.809471 0.545824| 0.354500 0.161367| 42.770092 44.969369|
| 14| 48.720670 50.409504| -0.650181 -0.656032| 0.872990 0.809078| 48.153068 49.878723|
| 15| 48.720670 50.409504| -0.650181 -0.656032| 0.872990 0.809078| 48.153068 49.878723|
| 16| 50.811371 52.380876| -0.292902 -0.441548| 0.876960 0.872940| 50.554508 51.995430|
| 17| 50.811371 52.380876| -0.292902 -0.441548| 0.876960 0.872940| 50.554508 51.995430|
| 18| 50.882223 52.821907| -1.025373 -1.327843| 0.527032 0.530275| 50.341819 52.117785|
| 19| 50.882223 52.821907| -1.025373 -1.327843| 0.527032 0.530275| 50.341819 52.117785|
| 20| 54.626621 55.879130| -0.480583 -0.571678| 0.939229 0.932422| 54.175244 55.346085|
| 21| 54.626621 55.879130| -0.480583 -0.571678| 0.939229 0.932422| 54.175244 55.346085|
| 22| 56.620180 58.679094| -1.470224 -2.503436| 0.062806 0.355000| 56.527841 57.790376|
| 23| 57.810454 59.051004| -0.640498 -0.753185| 0.946773 0.939729| 57.204048 58.343214|
| 24| 57.810454 59.051004| -0.640498 -0.753185| 0.946773 0.939729| 57.204048 58.343214|
| 25| 61.883427 63.377637| -0.717936 -1.981254| 0.644775 0.191167| 61.420520 62.998887|
| 26| 66.850347 68.045639| -1.181332 -1.695306| 0.557693 0.316545| 66.191526 67.508999|
| 27| 66.850347 68.045639| -1.181332 -1.695306| 0.557693 0.316545| 66.191526 67.508999|
| 28| 82.095926 84.219406| -0.077239 -0.037508| 0.320536 0.273529| 82.071169 84.209147|
| 29| 83.304372 84.753158| 2.337627 2.521309| 0.126498 0.059936| 83.600076 84.904274|
| 30| 87.455350 89.272917| -4.402978 -4.775698| 0.085137 0.041406| 87.080495 89.075173|
| 31| 118.996190 120.390371| -0.777785 -0.768415| 0.639850 0.705329| 118.498524 119.848386|
| 32| 118.996190 120.390371| -0.777785 -0.768415| 0.639850 0.705329| 118.498524 119.848386|
| 33| 122.629062 123.956181| -0.819765 -0.899780| 0.716265 0.792432| 122.041893 123.243167|
| 34| 122.629062 123.956181| -0.819765 -0.899780| 0.716265 0.792432| 122.041893 123.243167|
| 35| 122.721864 124.206049| -0.707344 -0.693809| 0.463477 0.518728| 122.394026 123.846151|
| 36| 128.086613 129.247972| -0.743683 -0.748999| 0.857421 0.773850| 127.448964 128.668359|
| 37| 160.378293 161.310232| -0.408244 -0.470157| 0.890269 0.851194| 160.014846 160.910038|
| 38| 160.378293 161.310232| -0.408244 -0.470157| 0.890269 0.851194| 160.014846 160.910038|
| 39| 162.177015 163.082120| 1.179224 -0.162943| 0.130440 0.570106| 162.330833 162.989225|
| 40| 163.494511 164.398057| -0.681957 -0.696183| 0.934594 0.903642| 162.857159 163.768957|
| 41| 163.494511 164.398057| -0.681957 -0.696183| 0.934594 0.903642| 162.857159 163.768957|
| 42| 164.658108 165.547389| -0.803678 -0.844619| 0.959040 0.956703| 163.887348 164.739339|
| 43| 164.658108 165.547389| -0.803678 -0.844619| 0.959040 0.956703| 163.887348 164.739339|
| 44| 164.847461 165.735318| -0.809394 -0.850602| 0.958568 0.956186| 164.071602 164.921984|
| 45| 164.847461 165.735318| -0.809394 -0.850602| 0.958568 0.956186| 164.071602 164.921984|
| 46| 165.966072 166.850852| -0.822614 -0.862255| 0.950953 0.947662| 165.183805 166.033726|
| 47| 165.966072 166.850852| -0.822614 -0.862255| 0.950953 0.947662| 165.183805 166.033726|
| 48| 171.393734 172.279572| -1.089945 -1.290562| 0.908071 0.670311| 170.403986 171.414495|
| 49| 171.393734 172.279572| -1.089945 -1.290562| 0.908071 0.670311| 170.403986 171.414495|
| 50| 185.956680 186.944673| 0.022886 -0.197282| 0.109221 0.159583| 185.959179 186.913190|
| 51| 218.793384 220.057619| -1.718263 -2.246246| 0.371543 0.449391| 218.154975 219.048175|
| 52| 218.793384 220.057619| -1.718263 -2.246246| 0.371543 0.449391| 218.154975 219.048175|
| 53| 220.070121 221.323326| -2.220274 -2.349669| 0.816748 0.768541| 218.256717 219.517509|
| 54| 220.070121 221.323326| -2.220274 -2.349669| 0.816748 0.768541| 218.256717 219.517509|
| 55| 222.139055 223.377232| -2.322814 -2.447937| 0.811456 0.802860| 220.254193 221.411881|
| 56| 222.139055 223.377232| -2.322814 -2.447937| 0.811456 0.802860| 220.254193 221.411881|
| 57| 226.422536 227.643077| 1.055249 -0.429101| 0.088916 0.234793| 226.516365 227.542327|
| 58| 229.134125 230.322561| -2.142002 -2.921964| 0.196790 0.280282| 228.712600 229.503588|
| 59| 229.134125 230.322561| -2.142002 -2.921964| 0.196790 0.280282| 228.712600 229.503588|
| 60| 248.019893 249.153236| -3.583013 -3.466689| 0.445317 0.452927| 246.424315 247.583079|
| 61| 261.766868 263.523351| -2.112770 -2.571647| 0.204611 0.408446| 261.334572 262.472971|
| 62| 263.742913 264.967042| -1.699465 -1.774507| 0.912941 0.907465| 262.191402 263.356740|
| 63| 263.742913 264.967042| -1.699465 -1.774507| 0.912941 0.907465| 262.191402 263.356740|
| 64| 263.777576 265.191957| -2.174619 -2.225123| 0.889745 0.890905| 261.842720 263.209583|
| 65| 264.911090 266.118712| -1.922667 -1.884964| 0.394881 0.395400| 264.151866 265.373397|
| 66| 264.911090 266.118712| -1.922667 -1.884964| 0.394881 0.395400| 264.151866 265.373397|
| 67| 270.623126 271.805528| -2.046861 -2.130128| 0.748281 0.740452| 269.091499 270.228269|
| 68| 271.061263 272.442286| -2.006047 -2.297818| 0.511454 0.605667| 270.035262 271.050574|
| 69| 616.789210 617.136843| -0.925427 -0.928727| 0.970227 0.970019| 615.891336 616.235960|
| 70| 629.875102 630.232981| -1.512857 -1.510258| 0.908787 0.902796| 628.500237 628.869527|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.687176 eV
UG0W0 HOMO-LUMO gap : -0.687176 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.011910 au
RPA@UG0W0 correlation energy: -0.029438 au
GM@UG0W0 total energy : -1.038724 au
GM@UG0W0 correlation energy: -0.056252 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.027236 | -0.741126 |
| 2 | 0.025264 | 0.687480 |
| 3 | 0.277650 | 7.555250 |
| 4 | 0.339076 | 9.226722 |
| 5 | 0.412347 | 11.220526 |
| 6 | 0.438824 | 11.941011 |
| 7 | 0.522056 | 14.205866 |
| 8 | 0.522056 | 14.205866 |
| 9 | 0.598961 | 16.298558 |
| 10 | 0.605126 | 16.466309 |
| 11 | 0.605126 | 16.466309 |
| 12 | 0.625807 | 17.029069 |
| 13 | 0.650162 | 17.691813 |
| 14 | 0.756967 | 20.598126 |
| 15 | 0.787642 | 21.432837 |
| 16 | 0.787642 | 21.432837 |
| 17 | 0.882394 | 24.011173 |
| 18 | 0.882394 | 24.011173 |
| 19 | 1.011057 | 27.512274 |
| 20 | 1.134899 | 30.882173 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -0.741126 eV f = 0.0000 <S**2> = 0.0113
-------------------------------------------------------------
1A -> 2B = 0.308943
1A -> 4B = -0.215367
2A -> 1B = -0.883144
2A -> 3B = -0.264005
-------------------------------------------------------------
Excitation n. 2: 0.687480 eV f = 0.0000 <S**2> = 1.9964
-------------------------------------------------------------
1A -> 1B = 0.673681
1A -> 3B = 0.237180
2A -> 2B = -0.600582
2A -> 4B = 0.344910
-------------------------------------------------------------
Excitation n. 3: 7.555250 eV f = 0.0000 <S**2> = 0.1561
-------------------------------------------------------------
1A -> 1B = -0.652604
1A -> 3B = -0.142981
1A -> 7B = -0.121068
2A -> 2B = -0.727676
-------------------------------------------------------------
Excitation n. 4: 9.226722 eV f = 0.0000 <S**2> = 0.2370
-------------------------------------------------------------
1A -> 2B = -0.763005
1A -> 4B = 0.337174
2A -> 1B = -0.444301
2A -> 3B = 0.261880
2A -> 7B = -0.176145
-------------------------------------------------------------
Excitation n. 5: 11.220526 eV f = 0.0000 <S**2> = 0.8959
-------------------------------------------------------------
1A -> 2B = 0.432881
1A -> 4B = 0.171148
2A -> 1B = -0.147285
2A -> 3B = 0.855526
2A -> 7B = 0.138251
-------------------------------------------------------------
Excitation n. 6: 11.941011 eV f = 0.0000 <S**2> = 0.9569
-------------------------------------------------------------
1A -> 1B = 0.310142
1A -> 3B = -0.420830
2A -> 2B = -0.291840
2A -> 4B = -0.788249
-------------------------------------------------------------
Excitation n. 7: 14.205866 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.209205
1A -> 9B = 0.143652
2A -> 5B = 0.487546
2A -> 6B = 0.833273
-------------------------------------------------------------
Excitation n. 8: 14.205866 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.143652
1A -> 9B = -0.209205
2A -> 5B = 0.833273
2A -> 6B = -0.487546
-------------------------------------------------------------
Excitation n. 9: 16.298558 eV f = 0.0000 <S**2> = 0.9490
-------------------------------------------------------------
1A -> 1B = 0.151963
1A -> 3B = -0.843816
1A -> 7B = -0.153136
2A -> 2B = 0.116073
2A -> 4B = 0.472786
-------------------------------------------------------------
Excitation n. 10: 16.466309 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.781359
1A -> 6B = -0.107604
2A -> 8B = 0.511734
2A -> 9B = -0.332752
-------------------------------------------------------------
Excitation n. 11: 16.466309 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.107604
1A -> 6B = -0.781359
2A -> 8B = -0.332752
2A -> 9B = -0.511734
-------------------------------------------------------------
Excitation n. 12: 17.029069 eV f = 0.0000 <S**2> = 0.9999
-------------------------------------------------------------
1A -> 2B = 0.358294
1A -> 4B = 0.554465
2A -> 3B = -0.178247
2A -> 7B = -0.719193
-------------------------------------------------------------
Excitation n. 13: 17.691813 eV f = 0.0000 <S**2> = 0.8702
-------------------------------------------------------------
1A -> 4B = -0.690409
1A -> 10B = -0.162849
2A -> 3B = 0.297995
2A -> 7B = -0.631062
-------------------------------------------------------------
Excitation n. 14: 20.598126 eV f = 0.0000 <S**2> = 0.9541
-------------------------------------------------------------
1A -> 3B = 0.147999
1A -> 7B = -0.921055
2A -> 2B = 0.103458
2A -> 10B = -0.321633
-------------------------------------------------------------
Excitation n. 15: 21.432837 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.556289
1A -> 6B = -0.255786
2A -> 8B = 0.789343
-------------------------------------------------------------
Excitation n. 16: 21.432837 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.255786
1A -> 6B = -0.556289
2A -> 9B = 0.789343
-------------------------------------------------------------
Excitation n. 17: 24.011173 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.962741
2A -> 5B = -0.225512
2A -> 6B = -0.122302
-------------------------------------------------------------
Excitation n. 18: 24.011173 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.962741
2A -> 5B = -0.122302
2A -> 6B = 0.225512
-------------------------------------------------------------
Excitation n. 19: 27.512274 eV f = 0.0000 <S**2> = 0.9996
-------------------------------------------------------------
1A -> 7B = 0.315146
1A -> 11B = 0.115572
2A -> 10B = -0.933135
-------------------------------------------------------------
Excitation n. 20: 30.882173 eV f = 0.0000 <S**2> = 0.9991
-------------------------------------------------------------
1A -> 4B = -0.125872
1A -> 10B = 0.922327
2A -> 7B = -0.141938
2A -> 11B = -0.311026
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
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 = -0.9824718588
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.530 seconds
Total CPU time for QuAcK = 17.570 seconds
Reference in New Issue Copy Permalink