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sfBSE/output/H2/SF-BSE/h2_sf_bse_35.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000095 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.500762 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 4.1573974760
------------------
Nuclear repulsion energy = 0.2405350958
------------------
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 = 1.171 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9802452592 | -0.6440439793 | 1.000000 |
| 2 | -0.9922485005 | -0.6392456491 | 0.018924 |
| 3 | -0.9936815009 | -0.6368109963 | 0.007032 |
| 4 | -0.9938650966 | -0.6358380649 | 0.002645 |
| 5 | -0.9938898766 | -0.6354631599 | 0.001008 |
| 6 | -0.9938933611 | -0.6353194715 | 0.000390 |
| 7 | -0.9938938698 | -0.6352644053 | 0.000153 |
| 8 | -0.9938939470 | -0.6352432875 | 0.000061 |
| 9 | -0.9938939591 | -0.6352351834 | 0.000025 |
| 10 | -0.9938939611 | -0.6352320716 | 0.000010 |
| 11 | -0.9938939615 | -0.6352308762 | 0.000004 |
| 12 | -0.9938939615 | -0.6352304168 | 0.000002 |
| 13 | -0.9938939615 | -0.6352302402 | 0.000001 |
| 14 | -0.9938939615 | -0.6352301723 | 0.000000 |
| 15 | -0.9938939615 | -0.6352301461 | 0.000000 |
| 16 | -0.9938939615 | -0.6352301361 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4667870886 au
One-electron a energy: -1.4667870886 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0299506726 au
Kinetic a energy: 1.0299506726 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.4967377612 au
Potential a energy: -2.4967377612 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2323580313 au
Two-electron aa energy: 0.2323580313 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8675881674 au
Hartree aa energy: 0.8675881674 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6352301361 au
Exchange a energy: -0.6352301361 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2344290573 au
Nuclear repulsion: 0.2405350958 au
UHF energy: -0.9938939615 au
-------------------------------------------------
UHF HOMO a energy: -12.484024 eV
UHF LUMO a energy: 6.610585 eV
UHF HOMOa-LUMOa gap: 19.094608 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.504753 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 -0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.69149744 0.75119592 -0.08196637 -0.05608563 0.00000000
2 0.00512009 -0.00237584 -0.16684189 -0.18923041 0.00000000
3 0.00569020 0.00210458 1.88823270 1.89700639 0.00000000
4 0.03165391 0.03303634 -1.26322321 -1.87844542 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.04824048
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.49794017
7 0.00093726 -0.00000624 0.06451599 -0.02286324 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.17412813
9 0.00000000 0.00000000 0.00000000 0.00000000 1.79735761
10 -0.00584602 -0.00314914 -0.23171406 0.09132915 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.09681563
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.99933487
13 -0.00395386 -0.00531801 0.14250809 -0.04080742 0.00000000
14 -0.00055907 0.00050691 -0.01850255 -0.01632520 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00018664
17 -0.00055907 0.00050691 -0.01850255 -0.01632520 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00192652
19 -0.00040658 0.00045144 -0.01621263 -0.01537335 0.00000000
20 0.00037399 0.00089234 -0.19629068 -0.19471336 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00117396
23 0.00037399 0.00089234 -0.19629068 -0.19471336 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01211763
25 -0.00145914 -0.00006053 -0.20018024 -0.20188483 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.07031295
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.32457560
28 0.00089808 0.00023579 0.04407780 -0.01658522 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.03144491
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.03147790
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.72577311
33 0.00089808 0.00023579 0.04407780 -0.01658522 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.32491612
35 0.00182635 0.00054116 0.09372814 -0.03484895 0.00000000
36 -0.69149690 -0.75119627 -0.08196608 0.05608575 0.00000000
37 0.00512010 0.00237585 -0.16684138 0.18923088 0.00000000
38 0.00569030 -0.00210439 1.88822758 -1.89701164 0.00000000
39 0.03165367 -0.03303655 -1.26321809 1.87844889 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.04824048
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.49794023
42 -0.00093727 -0.00000630 -0.06451604 -0.02286310 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.17412815
44 0.00000000 0.00000000 0.00000000 0.00000000 1.79735783
45 0.00584606 -0.00314892 0.23171424 0.09132866 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.09681565
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.99933501
48 0.00395377 -0.00531820 -0.14250815 -0.04080709 0.00000000
49 -0.00055907 -0.00050691 -0.01850251 0.01632526 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018664
52 -0.00055907 -0.00050691 -0.01850251 0.01632526 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00192652
54 -0.00040658 -0.00045144 -0.01621258 0.01537340 0.00000000
55 0.00037398 -0.00089236 -0.19629015 0.19471391 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00117396
58 0.00037398 -0.00089236 -0.19629015 0.19471391 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.01211763
60 -0.00145914 0.00006052 -0.20017970 0.20188539 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.07031296
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.32457564
63 -0.00089809 0.00023575 -0.04407783 -0.01658512 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.03144491
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.03147790
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.72577320
68 -0.00089809 0.00023575 -0.04407783 -0.01658512 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.32491616
70 -0.00182637 0.00054107 -0.09372821 -0.03484875 0.00000000
6 7 8 9 10
1 0.00000000 0.13016104 0.00000000 0.00000000 0.30149039
2 0.00000000 -0.03550617 0.00000000 0.00000000 0.08046262
3 0.00000000 0.23165459 0.00000000 0.00000000 -0.78947298
4 0.00000000 -0.16220702 0.00000000 0.00000000 0.83442964
5 0.49794017 0.00000000 0.04580198 -0.51737746 0.00000000
6 -0.04824048 0.00000000 0.51737746 0.04580198 0.00000000
7 0.00000000 -0.41651630 0.00000000 0.00000000 0.61185591
8 -1.79735761 0.00000000 -0.16527792 1.86697316 0.00000000
9 0.17412813 0.00000000 -1.86697316 -0.16527792 0.00000000
10 0.00000000 1.48515161 0.00000000 0.00000000 -2.23030149
11 0.99933487 0.00000000 0.09793609 -1.10628242 0.00000000
12 -0.09681563 0.00000000 1.10628242 0.09793609 0.00000000
13 0.00000000 -0.87218983 0.00000000 0.00000000 1.52268322
14 0.00000000 0.00188512 0.00000000 0.00000000 0.00682372
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00192652 0.00000000 0.00023718 -0.00267912 0.00000000
17 0.00000000 0.00188512 0.00000000 0.00000000 0.00682372
18 0.00018664 0.00000000 0.00267912 0.00023718 0.00000000
19 0.00000000 -0.00699733 0.00000000 0.00000000 0.00706217
20 0.00000000 -0.03367829 0.00000000 0.00000000 0.08779303
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.01211763 0.00000000 -0.00141236 0.01595398 0.00000000
23 0.00000000 -0.03367829 0.00000000 0.00000000 0.08779303
24 -0.00117396 0.00000000 -0.01595398 -0.00141236 0.00000000
25 0.00000000 -0.00175583 0.00000000 0.00000000 0.06311771
26 0.72577311 0.00000000 0.06645320 -0.75065288 0.00000000
27 -0.03144491 0.00000000 0.33570218 0.02971878 0.00000000
28 0.00000000 -0.27408860 0.00000000 0.00000000 0.38884375
29 0.32457560 0.00000000 0.02971878 -0.33570218 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.32491612 0.00000000 0.02967159 -0.33516922 0.00000000
32 -0.07031295 0.00000000 0.75065288 0.06645320 0.00000000
33 0.00000000 -0.27408860 0.00000000 0.00000000 0.38884375
34 -0.03147790 0.00000000 0.33516922 0.02967159 0.00000000
35 0.00000000 -0.60284609 0.00000000 0.00000000 0.88080045
36 0.00000000 0.13016092 0.00000000 0.00000000 -0.30149031
37 0.00000000 -0.03550613 0.00000000 0.00000000 -0.08046255
38 0.00000000 0.23165436 0.00000000 0.00000000 0.78947260
39 0.00000000 -0.16220690 0.00000000 0.00000000 -0.83442957
40 0.49794023 0.00000000 -0.04580197 0.51737737 0.00000000
41 -0.04824048 0.00000000 -0.51737737 -0.04580197 0.00000000
42 0.00000000 0.41651630 0.00000000 0.00000000 0.61185589
43 -1.79735783 0.00000000 0.16527789 -1.86697285 0.00000000
44 0.17412815 0.00000000 1.86697285 0.16527789 0.00000000
45 0.00000000 -1.48515162 0.00000000 0.00000000 -2.23030141
46 0.99933501 0.00000000 -0.09793608 1.10628227 0.00000000
47 -0.09681565 0.00000000 -1.10628227 -0.09793608 0.00000000
48 0.00000000 0.87218985 0.00000000 0.00000000 1.52268318
49 0.00000000 0.00188512 0.00000000 0.00000000 -0.00682372
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00192652 0.00000000 0.00023718 -0.00267912 0.00000000
52 0.00000000 0.00188512 0.00000000 0.00000000 -0.00682372
53 -0.00018664 0.00000000 0.00267912 0.00023718 0.00000000
54 0.00000000 -0.00699733 0.00000000 0.00000000 -0.00706217
55 0.00000000 -0.03367826 0.00000000 0.00000000 -0.08779298
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01211763 0.00000000 -0.00141236 0.01595398 0.00000000
58 0.00000000 -0.03367826 0.00000000 0.00000000 -0.08779298
59 0.00117396 0.00000000 -0.01595398 -0.00141236 0.00000000
60 0.00000000 -0.00175580 0.00000000 0.00000000 -0.06311766
61 0.72577320 0.00000000 -0.06645319 0.75065276 0.00000000
62 -0.03144491 0.00000000 -0.33570212 -0.02971877 0.00000000
63 0.00000000 0.27408860 0.00000000 0.00000000 0.38884374
64 0.32457564 0.00000000 -0.02971877 0.33570212 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.32491616 0.00000000 -0.02967159 0.33516916 0.00000000
67 -0.07031296 0.00000000 -0.75065276 -0.06645319 0.00000000
68 0.00000000 0.27408860 0.00000000 0.00000000 0.38884374
69 -0.03147790 0.00000000 -0.33516916 -0.02967159 0.00000000
70 0.00000000 0.60284609 0.00000000 0.00000000 0.88080042
11 12 13 14 15
1 -2.00991814 -1.99025027 -0.51549564 0.00000000 0.00000000
2 -0.87476991 -1.04073238 -0.04279674 0.00000000 0.00000000
3 4.55093887 5.02021950 0.88061192 0.00000000 0.00000000
4 -0.37294654 -0.65470194 -0.05266472 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.34075620 -1.43575901
6 0.00000000 0.00000000 0.00000000 1.43575901 0.34075620
7 -0.16552705 0.18463561 1.37931823 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -1.29378622 5.45130278
9 0.00000000 0.00000000 0.00000000 -5.45130278 -1.29378622
10 0.61201105 -0.69426680 -5.12594167 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.23106411 -0.97357696
12 0.00000000 0.00000000 0.00000000 0.97357696 0.23106411
13 -0.21089777 0.35146007 0.92986140 0.00000000 0.00000000
14 -0.03941562 -0.04252933 -0.06024462 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00652694 0.02750095
17 -0.03941562 -0.04252933 -0.06024462 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.02750095 -0.00652694
19 -0.04448301 -0.03664791 0.07520626 0.00000000 0.00000000
20 -0.65940049 -0.70271547 0.14657199 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.04431512 -0.18671953
23 -0.65940049 -0.70271547 0.14657199 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.18671953 0.04431512
25 -0.61380044 -0.76759545 -0.70915351 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.50409227 -2.12396727
27 0.00000000 0.00000000 0.00000000 0.94986704 0.22543692
28 -0.10723866 0.11458826 0.93499891 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.22543692 -0.94986704
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.22616590 -0.95293856
32 0.00000000 0.00000000 0.00000000 2.12396727 0.50409227
33 -0.10723866 0.11458826 0.93499891 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.95293856 0.22616590
35 -0.24299265 0.26688121 2.03760736 0.00000000 0.00000000
36 -2.00991787 1.99025062 -0.51549564 0.00000000 0.00000000
37 -0.87476975 1.04073252 -0.04279673 0.00000000 0.00000000
38 4.55093807 -5.02022020 0.88061188 0.00000000 0.00000000
39 -0.37294646 0.65470199 -0.05266470 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.34075628 -1.43575933
41 0.00000000 0.00000000 0.00000000 1.43575933 0.34075628
42 0.16552711 0.18463556 -1.37931831 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -1.29378651 5.45130398
44 0.00000000 0.00000000 0.00000000 -5.45130398 -1.29378651
45 -0.61201128 -0.69426662 5.12594198 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.23106418 -0.97357722
47 0.00000000 0.00000000 0.00000000 0.97357722 0.23106418
48 0.21089791 0.35146001 -0.92986148 0.00000000 0.00000000
49 -0.03941561 0.04252934 -0.06024462 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00652694 -0.02750094
52 -0.03941561 0.04252934 -0.06024462 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.02750094 0.00652694
54 -0.04448300 0.03664791 0.07520626 0.00000000 0.00000000
55 -0.65940037 0.70271556 0.14657200 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.04431512 0.18671950
58 -0.65940037 0.70271556 0.14657200 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.18671950 -0.04431512
60 -0.61380031 0.76759554 -0.70915354 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.50409238 -2.12396773
62 0.00000000 0.00000000 0.00000000 0.94986725 0.22543696
63 0.10723870 0.11458823 -0.93499896 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.22543696 -0.94986725
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.22616595 -0.95293877
67 0.00000000 0.00000000 0.00000000 2.12396773 0.50409238
68 0.10723870 0.11458823 -0.93499896 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.95293877 0.22616595
70 0.24299274 0.26688113 -2.03760747 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.21790907 0.00000000 0.00000000
2 0.00000000 0.00000000 0.04660332 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.39184908 0.00000000 0.00000000
4 0.00000000 0.00000000 0.43292592 0.00000000 0.00000000
5 0.13346558 -1.57688330 0.00000000 -0.12894564 -0.47927519
6 -1.57688330 -0.13346558 0.00000000 -0.47927519 0.12894564
7 0.00000000 0.00000000 1.56660791 0.00000000 0.00000000
8 -0.50706965 5.99098014 0.00000000 0.48963913 1.81992883
9 5.99098014 0.50706965 0.00000000 1.81992883 -0.48963913
10 0.00000000 0.00000000 -6.02818185 0.00000000 0.00000000
11 0.10194345 -1.20445222 0.00000000 -0.10377011 -0.38570083
12 -1.20445222 -0.10194345 0.00000000 -0.38570083 0.10377011
13 0.00000000 0.00000000 1.54647048 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.00114332 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00188201 -0.02223577 0.00000000 -0.02715200 -0.10092067
17 0.00000000 0.00000000 -0.00114332 0.00000000 0.00000000
18 -0.02223577 -0.00188201 0.00000000 -0.10092067 0.02715200
19 0.00000000 0.00000000 0.01176260 0.00000000 0.00000000
20 0.00000000 0.00000000 0.07572697 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.01363675 0.16111690 0.00000000 0.18926674 0.70348136
23 0.00000000 0.00000000 0.07572697 0.00000000 0.00000000
24 0.16111690 0.01363675 0.00000000 0.70348136 -0.18926674
25 0.00000000 0.00000000 -0.08775012 0.00000000 0.00000000
26 0.19686585 -2.32595152 0.00000000 -0.19132947 -0.71114827
27 -1.04019714 -0.08804109 0.00000000 -0.31803517 0.08556514
28 0.00000000 0.00000000 1.01241958 0.00000000 0.00000000
29 0.08804109 -1.04019714 0.00000000 -0.08556514 -0.31803517
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.08798658 -1.03955313 0.00000000 -0.08333896 -0.30976073
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32 -3.63326448 -0.56192078 0.00000000 0.00000000 0.00000000
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34 -1.63285199 -0.25253693 0.00000000 0.00000000 0.00000000
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53 0.01955279 0.00302404 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.10775020 3.50559573 3.56203520
55 0.00000000 0.00000000 0.03258147 3.25621288 3.40048974
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57 0.00342085 -0.02211852 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.03258147 3.25621288 3.40048974
59 -0.02211852 -0.00342085 0.00000000 0.00000000 0.00000000
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61 -0.56191930 3.63325489 0.00000000 0.00000000 0.00000000
62 1.62484098 0.25129795 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.82688520 -0.02094180 0.06699938
64 -0.25129795 1.62484098 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.25253627 1.63284771 0.00000000 0.00000000 0.00000000
67 3.63325489 0.56191930 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.82688520 -0.02094180 0.06699938
69 1.63284771 0.25253627 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 4.03615608 -0.01899667 0.14225112
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.50191302 0.54767926 0.05628792 -0.07933548 0.00000000
2 -0.00303912 0.03046463 0.24508717 0.27731638 0.00000000
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23 -0.04610154 0.06685468 0.22983713 0.22804761 0.00000000
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70 -0.00823832 0.01674314 0.15031874 0.05886906 0.00000000
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8 -1.97305646 0.00000000 -0.34317582 -2.04131702 0.00000000
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37 0.00000000 0.09989941 0.00000000 0.00000000 0.03979562
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46 1.03432943 0.00000000 -0.19123726 -1.13753899 0.00000000
47 -0.08457306 0.00000000 1.13753899 -0.19123726 0.00000000
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69 -0.02896530 0.00000000 0.36396119 -0.06118730 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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66 0.25938175 -1.62261519 0.00000000 0.00000000 0.00000000
67 -3.61058024 -0.57716618 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.81540146 -0.02089244 0.06705821
69 -1.62261519 -0.25938175 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 4.01106530 -0.01889624 0.14237879
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.54329161
2 -0.45877941
3 0.24293451
4 0.25837138
5 0.42293350
6 0.42293350
7 0.43266899
8 0.54353919
9 0.54353919
10 0.77593751
11 1.09648029
12 1.17509753
13 1.79134204
14 1.79558806
15 1.79558806
16 1.84581938
17 1.84581938
18 1.92228484
19 1.98383768
20 1.98383768
21 2.03187838
22 2.05442939
23 2.05442939
24 2.08183507
25 2.08183507
26 2.22587408
27 2.22587408
28 2.70557519
29 3.08081271
30 3.09145836
31 4.32745240
32 4.41349006
33 4.41349006
34 4.47286591
35 4.47286591
36 4.73087380
37 6.03329903
38 6.04383812
39 6.04383812
40 6.05391468
41 6.05391468
42 6.05643610
43 6.05643610
44 6.05663219
45 6.05663219
46 6.05801518
47 6.05801518
48 6.07730707
49 6.07730707
50 6.14928207
51 8.03639559
52 8.05733391
53 8.05733391
54 8.11438850
55 8.11438850
56 8.13291333
57 8.13291333
58 8.22436153
59 8.22436153
60 8.60506435
61 9.61299763
62 9.66820119
63 9.67685834
64 9.68920773
65 9.68920773
66 9.72805562
67 9.72805562
68 9.91187762
69 22.21805667
70 22.96826522
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.01854932
2 0.09746834
3 0.33881203
4 0.37161571
5 0.49016231
6 0.49016231
7 0.52670933
8 0.61138453
9 0.61138453
10 0.83886005
11 1.20360137
12 1.26212821
13 1.84145770
14 1.86668268
15 1.86668268
16 1.91368806
17 1.91368806
18 1.99418849
19 2.03079472
20 2.03079472
21 2.09257838
22 2.09984355
23 2.09984355
24 2.12707347
25 2.12707347
26 2.27108272
27 2.27108272
28 2.74870688
29 3.15655961
30 3.16633060
31 4.37709822
32 4.46276908
33 4.46276908
34 4.52149441
35 4.52149441
36 4.77777553
37 6.06602444
38 6.07635422
39 6.07635422
40 6.08618262
41 6.08618262
42 6.08863646
43 6.08863646
44 6.08882735
45 6.08882735
46 6.09018180
47 6.09018180
48 6.10933710
49 6.10933710
50 6.18140021
51 8.08214722
52 8.10286475
53 8.10286475
54 8.15943887
55 8.15943887
56 8.17780696
57 8.17780696
58 8.26861597
59 8.26861597
60 8.64681237
61 9.66427408
62 9.73082246
63 9.73326482
64 9.73326482
65 9.73327846
66 9.77169245
67 9.77169245
68 9.95402883
69 22.23046496
70 22.98079341
Total CPU time for UHF = 1.296 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.986 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 | 0.718457 | 19.550200 |
| 2 | 0.734922 | 19.998250 |
| 3 | 0.816471 | 22.217319 |
| 4 | 0.823865 | 22.418514 |
| 5 | 0.903901 | 24.596398 |
| 6 | 0.903901 | 24.596398 |
| 7 | 0.929405 | 25.290405 |
| 8 | 0.982100 | 26.724316 |
| 9 | 0.982100 | 26.724316 |
| 10 | 1.018954 | 27.727148 |
| 11 | 1.061885 | 28.895356 |
| 12 | 1.061885 | 28.895356 |
| 13 | 1.118412 | 30.433537 |
| 14 | 1.118412 | 30.433537 |
| 15 | 1.273284 | 34.647821 |
| 16 | 1.345784 | 36.620635 |
| 17 | 1.593822 | 43.370097 |
| 18 | 1.639234 | 44.605834 |
| 19 | 1.712398 | 46.596727 |
| 20 | 1.760088 | 47.894436 |
-------------------------------------------------------------
*** 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| -14.783718 0.504753| 0.115526 -0.859108| 0.961137 0.980224| -14.672682 -0.337366|
| 2| -12.484024 2.652249| 0.003171 -0.784093| 0.964650 0.981619| -12.480965 1.882568|
| 3| 6.610585 9.219545| -0.155612 -0.858283| 0.994256 0.973824| 6.455866 8.383728|
| 4| 7.030643 10.112179| -0.136395 -1.086568| 0.994817 0.966557| 6.894956 9.061949|
| 5| 11.508607 13.337996| -0.318500 -0.599922| 0.989544 0.978772| 11.193437 12.750809|
| 6| 11.508607 13.337996| -0.318500 -0.599922| 0.989544 0.978772| 11.193437 12.750809|
| 7| 11.773523 14.332491| -0.423362 -0.818869| 0.986258 0.970908| 11.355978 13.537445|
| 8| 14.790455 16.636621| -0.350125 -0.662666| 0.988631 0.972688| 14.444310 15.992053|
| 9| 14.790455 16.636621| -0.350125 -0.662666| 0.988631 0.972688| 14.444310 15.992053|
| 10| 21.114335 22.826545| -0.482530 -1.071076| 0.980955 0.288038| 20.640995 22.518034|
| 11| 29.836749 32.751661| -0.325951 1.141106| 0.420357 0.099898| 29.699733 32.865656|
| 12| 31.976033 34.344258| -0.214405 -1.440274| 0.275186 0.209400| 31.917031 34.042665|
| 13| 48.744900 50.108616| -0.210948 -0.093082| 0.833412 0.691677| 48.569093 50.044234|
| 14| 48.860440 50.795023| -0.753611 -0.907704| 0.932092 0.914996| 48.158005 49.964477|
| 15| 48.860440 50.795023| -0.753611 -0.907704| 0.932092 0.914996| 48.158005 49.964477|
| 16| 50.227304 52.074104| -0.337237 -0.529528| 0.364279 0.432901| 50.104455 51.844871|
| 17| 50.227304 52.074104| -0.337237 -0.529528| 0.364279 0.432901| 50.104455 51.844871|
| 18| 52.308035 54.264633| -1.134428 -1.376663| 0.779309 0.730780| 51.423965 53.258595|
| 19| 53.982973 55.260739| -0.175462 -0.220054| 0.836971 0.791234| 53.836117 55.086624|
| 20| 53.982973 55.260739| -0.175462 -0.220054| 0.836971 0.791234| 53.836117 55.086624|
| 21| 55.290227 56.941958| -0.882976 -0.937967| 0.777164 0.834570| 54.604010 56.159158|
| 22| 55.903871 57.139653| -0.557409 -0.656429| 0.952094 0.946995| 55.373165 56.518019|
| 23| 55.903871 57.139653| -0.557409 -0.656429| 0.952094 0.946995| 55.373165 56.518019|
| 24| 56.649618 57.880617| -0.582615 -0.684215| 0.950873 0.945517| 56.095625 57.233681|
| 25| 56.649618 57.880617| -0.582615 -0.684215| 0.950873 0.945517| 56.095625 57.233681|
| 26| 60.569119 61.799309| -1.256618 -1.040564| 0.387541 0.751831| 60.082127 61.016980|
| 27| 60.569119 61.799309| -1.256618 -1.040564| 0.387541 0.751831| 60.082127 61.016980|
| 28| 73.622451 74.796124| -1.473137 -2.070986| 0.154225 0.379142| 73.395256 74.010925|
| 29| 83.833184 85.894362| 0.749942 0.221154| 0.385752 0.553870| 84.122475 86.016852|
| 30| 84.122867 86.160244| -0.151082 0.039771| 0.450587 0.503722| 84.054791 86.180278|
| 31| 117.755978 119.106909| -1.156882 -1.071239| 0.480282 0.575319| 117.200349 118.490605|
| 32| 120.097182 121.438132| -0.593883 -0.628001| 0.869399 0.833248| 119.580861 120.914852|
| 33| 120.097182 121.438132| -0.593883 -0.628001| 0.869399 0.833248| 119.580861 120.914852|
| 34| 121.712881 123.036130| -0.705773 -0.706688| 0.820937 0.623297| 121.133486 122.595653|
| 35| 121.712881 123.036130| -0.705773 -0.706688| 0.820937 0.623297| 121.133486 122.595653|
| 36| 128.733633 130.009894| -1.021317 -1.201726| 0.906965 0.843318| 127.807335 128.996457|
| 37| 164.174429 165.064933| -0.593622 -0.659660| 0.917551 0.795555| 163.629750 164.540137|
| 38| 164.461212 165.346020| -0.735356 -0.769096| 0.938640 0.951299| 163.770978 164.614380|
| 39| 164.461212 165.346020| -0.735356 -0.769096| 0.938640 0.951299| 163.770978 164.614380|
| 40| 164.735409 165.613465| -0.782715 -0.821914| 0.959141 0.956927| 163.984676 164.826953|
| 41| 164.735409 165.613465| -0.782715 -0.821914| 0.959141 0.956927| 163.984676 164.826953|
| 42| 164.804021 165.680237| -0.781222 -0.820927| 0.959878 0.957658| 164.054143 164.894070|
| 43| 164.804021 165.680237| -0.781222 -0.820927| 0.959878 0.957658| 164.054143 164.894070|
| 44| 164.809356 165.685431| -0.781184 -0.820878| 0.959856 0.957637| 164.059532 164.899328|
| 45| 164.809356 165.685431| -0.781184 -0.820878| 0.959856 0.957637| 164.059532 164.899328|
| 46| 164.846990 165.722288| -0.787201 -0.826303| 0.958764 0.956550| 164.092249 164.931888|
| 47| 164.846990 165.722288| -0.787201 -0.826303| 0.958764 0.956550| 164.092249 164.931888|
| 48| 165.371949 166.243530| -0.778742 -0.814948| 0.953044 0.950197| 164.629773 165.469169|
| 49| 165.371949 166.243530| -0.778742 -0.814948| 0.953044 0.950197| 164.629773 165.469169|
| 50| 167.330488 168.204467| -0.824650 -0.851691| 0.934875 0.920760| 166.559543 167.420264|
| 51| 218.681463 219.926428| -1.552652 -1.627475| 0.846613 0.841855| 217.366967 218.556330|
| 52| 219.251223 220.490181| -1.925664 -2.009225| 0.887439 0.881036| 217.542314 218.719981|
| 53| 219.251223 220.490181| -1.925664 -2.009225| 0.887439 0.881036| 217.542314 218.719981|
| 54| 220.803758 222.029641| -2.182595 -2.278932| 0.870071 0.863175| 218.904745 220.062523|
| 55| 220.803758 222.029641| -2.182595 -2.278932| 0.870071 0.863175| 218.904745 220.062523|
| 56| 221.307844 222.529462| -2.249238 -2.349422| 0.861779 0.854076| 219.369498 220.522878|
| 57| 221.307844 222.529462| -2.249238 -2.349422| 0.861779 0.854076| 219.369498 220.522878|
| 58| 223.796276 225.000501| -2.582545 -2.713158| 0.796574 0.778275| 221.739087 222.888916|
| 59| 223.796276 225.000501| -2.582545 -2.713158| 0.796574 0.778275| 221.739087 222.888916|
| 60| 234.155728 235.291749| -1.068175 -1.489983| 0.302424 0.321953| 233.832686 234.812045|
| 61| 261.582989 262.978293| -1.959799 -1.906187| 0.864632 0.876765| 259.888484 261.307015|
| 62| 263.085155 264.789166| -2.740135 -2.900427| 0.847507 0.860944| 260.762870 262.292061|
| 63| 263.320728 264.855626| -2.277936 -1.750861| 0.867092 0.899402| 261.345547 263.280897|
| 64| 263.656772 264.855626| -1.680584 -1.750861| 0.906544 0.899402| 262.133248 263.280897|
| 65| 263.656772 264.855997| -1.680584 -2.574617| 0.906544 0.842996| 262.133248 262.685605|
| 66| 264.713877 265.901295| -1.695991 -1.783401| 0.839483 0.878867| 263.290122 264.333924|
| 67| 264.713877 265.901295| -1.695991 -1.783401| 0.839483 0.878867| 263.290122 264.333924|
| 68| 269.715928 270.862921| -1.885782 -1.973094| 0.843909 0.836011| 268.124500 269.213392|
| 69| 604.584117 604.921763| -0.810738 -0.813463| 0.974321 0.974117| 603.794197 604.129355|
| 70| 624.998331 625.339241| -1.031301 -1.051078| 0.287137 0.287551| 624.702207 625.037002|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.337366 eV
UG0W0 HOMO-LUMO gap : -0.337366 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.022702 au
RPA@UG0W0 correlation energy: -0.028808 au
GM@UG0W0 total energy : -1.049034 au
GM@UG0W0 correlation energy: -0.055140 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.005944 | 0.161736 |
| 2 | 0.024722 | 0.672717 |
| 3 | 0.302261 | 8.224943 |
| 4 | 0.325579 | 8.859464 |
| 5 | 0.443560 | 12.069879 |
| 6 | 0.449070 | 12.219823 |
| 7 | 0.563546 | 15.334868 |
| 8 | 0.563546 | 15.334868 |
| 9 | 0.598553 | 16.287444 |
| 10 | 0.598553 | 16.287444 |
| 11 | 0.606470 | 16.502888 |
| 12 | 0.616730 | 16.782079 |
| 13 | 0.637072 | 17.335615 |
| 14 | 0.676661 | 18.412875 |
| 15 | 0.808061 | 21.988471 |
| 16 | 0.808061 | 21.988471 |
| 17 | 0.848870 | 23.098935 |
| 18 | 0.848870 | 23.098935 |
| 19 | 0.986955 | 26.856417 |
| 20 | 1.058746 | 28.809947 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.161736 eV f = 0.0000 <S**2> = 0.0070
-------------------------------------------------------------
1A -> 2B = 0.438393
1A -> 4B = -0.247789
2A -> 1B = 0.814245
2A -> 3B = 0.268297
-------------------------------------------------------------
Excitation n. 2: 0.672717 eV f = 0.0000 <S**2> = 1.9964
-------------------------------------------------------------
1A -> 1B = 0.667262
1A -> 3B = 0.244495
2A -> 2B = 0.619600
2A -> 4B = -0.315639
-------------------------------------------------------------
Excitation n. 3: 8.224943 eV f = 0.0000 <S**2> = 0.1672
-------------------------------------------------------------
1A -> 1B = -0.681977
1A -> 7B = 0.145028
2A -> 2B = 0.704963
-------------------------------------------------------------
Excitation n. 4: 8.859464 eV f = 0.0000 <S**2> = 0.1989
-------------------------------------------------------------
1A -> 2B = 0.767090
1A -> 4B = -0.244548
2A -> 1B = -0.547764
2A -> 3B = 0.119578
2A -> 7B = 0.184196
-------------------------------------------------------------
Excitation n. 5: 12.069879 eV f = 0.0000 <S**2> = 0.9661
-------------------------------------------------------------
1A -> 2B = 0.369379
1A -> 4B = 0.388464
2A -> 1B = 0.189470
2A -> 3B = -0.807035
-------------------------------------------------------------
Excitation n. 6: 12.219823 eV f = 0.0000 <S**2> = 0.9911
-------------------------------------------------------------
1A -> 1B = 0.278841
1A -> 3B = -0.529399
2A -> 2B = 0.297892
2A -> 4B = 0.729656
-------------------------------------------------------------
Excitation n. 7: 15.334868 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.389229
2A -> 5B = 0.245106
2A -> 6B = -0.885505
-------------------------------------------------------------
Excitation n. 8: 15.334868 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.389229
2A -> 5B = -0.885505
2A -> 6B = -0.245106
-------------------------------------------------------------
Excitation n. 9: 16.287444 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.737969
1A -> 6B = 0.242890
2A -> 8B = -0.623986
-------------------------------------------------------------
Excitation n. 10: 16.287444 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.242890
1A -> 6B = 0.737969
2A -> 9B = -0.623986
-------------------------------------------------------------
Excitation n. 11: 16.502888 eV f = 0.0000 <S**2> = 0.9828
-------------------------------------------------------------
1A -> 2B = -0.263953
1A -> 4B = -0.248854
1A -> 10B = 0.174958
2A -> 3B = -0.120156
2A -> 7B = 0.903250
-------------------------------------------------------------
Excitation n. 12: 16.782079 eV f = 0.0000 <S**2> = 0.9431
-------------------------------------------------------------
1A -> 1B = 0.105297
1A -> 3B = -0.765589
1A -> 7B = 0.273981
2A -> 2B = -0.121803
2A -> 4B = -0.555061
-------------------------------------------------------------
Excitation n. 13: 17.335615 eV f = 0.0000 <S**2> = 0.8609
-------------------------------------------------------------
1A -> 2B = -0.112794
1A -> 4B = -0.801760
1A -> 10B = -0.121914
2A -> 3B = -0.488849
2A -> 7B = -0.297199
-------------------------------------------------------------
Excitation n. 14: 18.412875 eV f = 0.0000 <S**2> = 0.9165
-------------------------------------------------------------
1A -> 3B = 0.238183
1A -> 7B = 0.897604
2A -> 2B = -0.122577
2A -> 4B = 0.179199
2A -> 10B = 0.290166
-------------------------------------------------------------
Excitation n. 15: 21.988471 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.595606
1A -> 6B = -0.198861
2A -> 8B = -0.775358
-------------------------------------------------------------
Excitation n. 16: 21.988471 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.198861
1A -> 6B = -0.595606
2A -> 9B = -0.775358
-------------------------------------------------------------
Excitation n. 17: 23.098935 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.916954
2A -> 5B = 0.374154
2A -> 6B = 0.117864
-------------------------------------------------------------
Excitation n. 18: 23.098935 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.916954
2A -> 5B = 0.117864
2A -> 6B = -0.374154
-------------------------------------------------------------
Excitation n. 19: 26.856417 eV f = 0.0000 <S**2> = 0.9984
-------------------------------------------------------------
1A -> 7B = 0.289725
1A -> 11B = -0.112526
2A -> 10B = -0.943469
-------------------------------------------------------------
Excitation n. 20: 28.809947 eV f = 0.0000 <S**2> = 0.9984
-------------------------------------------------------------
1A -> 10B = -0.959077
2A -> 7B = 0.199016
2A -> 11B = -0.153233
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 = -0.9938939615
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.552 seconds
Total CPU time for QuAcK = 18.008 seconds
Reference in New Issue Copy Permalink