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BSEdyn/Data/N2_VQZ_full.out

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Done with results
2020-06-10 22:46:47 +02:00
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 7
Number of spin-down electron 7
Total number of electron 14
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 7.0000000000
Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200
Atom n. 2
Z = 7.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.0400863200
------------------
Nuclear repulsion energy = 23.5557371815
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 15
------------------
s-type shell with K = 9
Exponents Contraction
45840.0000000000 0.0000920000
6868.0000000000 0.0007170000
1563.0000000000 0.0037490000
442.4000000000 0.0155320000
144.3000000000 0.0531460000
52.1800000000 0.1467870000
20.3400000000 0.3046630000
8.3810000000 0.3976840000
3.5290000000 0.2176410000
s-type shell with K = 9
Exponents Contraction
45840.0000000000 -0.0000200000
6868.0000000000 -0.0001590000
1563.0000000000 -0.0008240000
442.4000000000 -0.0034780000
144.3000000000 -0.0119660000
52.1800000000 -0.0353880000
20.3400000000 -0.0800770000
8.3810000000 -0.1467220000
3.5290000000 -0.1163600000
s-type shell with K = 1
Exponents Contraction
1.0540000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.4118000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1552000000 1.0000000000
p-type shell with K = 3
Exponents Contraction
49.3300000000 0.0055330000
11.3700000000 0.0379620000
3.4350000000 0.1490280000
p-type shell with K = 1
Exponents Contraction
1.1820000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.4173000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1428000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.8370000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.9680000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3350000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
2.0270000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.6850000000 1.0000000000
g-type shell with K = 1
Exponents Contraction
1.4270000000 1.0000000000
------------------
Atom n. 2
number of shells 15
------------------
s-type shell with K = 9
Exponents Contraction
45840.0000000000 0.0000920000
6868.0000000000 0.0007170000
1563.0000000000 0.0037490000
442.4000000000 0.0155320000
144.3000000000 0.0531460000
52.1800000000 0.1467870000
20.3400000000 0.3046630000
8.3810000000 0.3976840000
3.5290000000 0.2176410000
s-type shell with K = 9
Exponents Contraction
45840.0000000000 -0.0000200000
6868.0000000000 -0.0001590000
1563.0000000000 -0.0008240000
442.4000000000 -0.0034780000
144.3000000000 -0.0119660000
52.1800000000 -0.0353880000
20.3400000000 -0.0800770000
8.3810000000 -0.1467220000
3.5290000000 -0.1163600000
s-type shell with K = 1
Exponents Contraction
1.0540000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.4118000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1552000000 1.0000000000
p-type shell with K = 3
Exponents Contraction
49.3300000000 0.0055330000
11.3700000000 0.0379620000
3.4350000000 0.1490280000
p-type shell with K = 1
Exponents Contraction
1.1820000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.4173000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1428000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.8370000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.9680000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3350000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
2.0270000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.6850000000 1.0000000000
g-type shell with K = 1
Exponents Contraction
1.4270000000 1.0000000000
------------------
Number of shells 30
------------------
------------------
Number of basis functions 140
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 7 N 0.000000 0.000000 -0.550390
2 7 N 0.000000 0.000000 0.550390
-----------------------------------------------------------------------
Nuclear repulsion :
23.555735477
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-5 S 0.0000 0.0000 -1.0401 4.58400000e+04 9.20000000e-05
6.86800000e+03 7.17000000e-04
1.56300000e+03 3.74900000e-03
4.42400000e+02 1.55320000e-02
1.44300000e+02 5.31460000e-02
5.21800000e+01 1.46787000e-01
2.03400000e+01 3.04663000e-01
8.38100000e+00 3.97684000e-01
3.52900000e+00 2.17641000e-01
4.58400000e+04 -2.00000000e-05
6.86800000e+03 -1.59000000e-04
1.56300000e+03 -8.24000000e-04
4.42400000e+02 -3.47800000e-03
1.44300000e+02 -1.19660000e-02
5.21800000e+01 -3.53880000e-02
2.03400000e+01 -8.00770000e-02
8.38100000e+00 -1.46722000e-01
3.52900000e+00 -1.16360000e-01
1.05400000e+00 1.00000000e+00
4.11800000e-01 1.00000000e+00
1.55200000e-01 1.00000000e+00
-----------------------------------------------------------------------
6-17 P 0.0000 0.0000 -1.0401 4.93300000e+01 5.53300000e-03
1.13700000e+01 3.79620000e-02
3.43500000e+00 1.49028000e-01
1.18200000e+00 1.00000000e+00
4.17300000e-01 1.00000000e+00
1.42800000e-01 1.00000000e+00
-----------------------------------------------------------------------
18-35 D 0.0000 0.0000 -1.0401 2.83700000e+00 1.00000000e+00
9.68000000e-01 1.00000000e+00
3.35000000e-01 1.00000000e+00
-----------------------------------------------------------------------
36-55 F 0.0000 0.0000 -1.0401 2.02700000e+00 1.00000000e+00
6.85000000e-01 1.00000000e+00
-----------------------------------------------------------------------
56-70 G 0.0000 0.0000 -1.0401 1.42700000e+00 1.00000000e+00
-----------------------------------------------------------------------
71-75 S 0.0000 0.0000 1.0401 4.58400000e+04 9.20000000e-05
6.86800000e+03 7.17000000e-04
1.56300000e+03 3.74900000e-03
4.42400000e+02 1.55320000e-02
1.44300000e+02 5.31460000e-02
5.21800000e+01 1.46787000e-01
2.03400000e+01 3.04663000e-01
8.38100000e+00 3.97684000e-01
3.52900000e+00 2.17641000e-01
4.58400000e+04 -2.00000000e-05
6.86800000e+03 -1.59000000e-04
1.56300000e+03 -8.24000000e-04
4.42400000e+02 -3.47800000e-03
1.44300000e+02 -1.19660000e-02
5.21800000e+01 -3.53880000e-02
2.03400000e+01 -8.00770000e-02
8.38100000e+00 -1.46722000e-01
3.52900000e+00 -1.16360000e-01
1.05400000e+00 1.00000000e+00
4.11800000e-01 1.00000000e+00
1.55200000e-01 1.00000000e+00
-----------------------------------------------------------------------
76-87 P 0.0000 0.0000 1.0401 4.93300000e+01 5.53300000e-03
1.13700000e+01 3.79620000e-02
3.43500000e+00 1.49028000e-01
1.18200000e+00 1.00000000e+00
4.17300000e-01 1.00000000e+00
1.42800000e-01 1.00000000e+00
-----------------------------------------------------------------------
88-105D 0.0000 0.0000 1.0401 2.83700000e+00 1.00000000e+00
9.68000000e-01 1.00000000e+00
3.35000000e-01 1.00000000e+00
-----------------------------------------------------------------------
106-125F 0.0000 0.0000 1.0401 2.02700000e+00 1.00000000e+00
6.85000000e-01 1.00000000e+00
-----------------------------------------------------------------------
126-140G 0.0000 0.0000 1.0401 1.42700000e+00 1.00000000e+00
-----------------------------------------------------------------------
OK for data
2020-06-14 09:55:02 +02:00
465 significant shell pairs computed in 0.597691 seconds
Done with results
2020-06-10 22:46:47 +02:00
1
2
3
4
5
8
11
14
17
23
29
35
45
55
70
71
72
73
74
75
78
81
84
87
93
99
105
115
125
OK for data
2020-06-14 09:55:02 +02:00
Computed ERIs in 47.332472 seconds
Done with results
2020-06-10 22:46:47 +02:00
Scaling integrals by 1.0000000000000000
OK for data
2020-06-14 09:55:02 +02:00
Total CPU time for reading integrals = 16.200 seconds
Done with results
2020-06-10 22:46:47 +02:00
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -77.8573567828 | 1.569834 | 0.004267 |
| 2 | -125.0130109465 | 1.152733 | 0.229183 |
| 3 | -108.4915724871 | 0.153661 | 0.746109 |
| 4 | -108.9061062401 | 0.035604 | 0.763479 |
| 5 | -108.9793128092 | 0.004943 | 0.762458 |
| 6 | -108.9932664776 | 0.000872 | 0.762879 |
| 7 | -108.9909808387 | 0.000099 | 0.762853 |
| 8 | -108.9907748977 | 0.000018 | 0.762848 |
| 9 | -108.9907372921 | 0.000001 | 0.762848 |
| 10 | -108.9907409861 | 0.000000 | 0.762848 |
| 11 | -108.9907396024 | 0.000000 | 0.762848 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -194.1503256020
Kinetic energy = 108.7470778654
Potential energy = -302.8974034674
-----------------------------------------
Two-electron energy = 61.6038488182
Coulomb energy = 74.7043365433
Exchange energy = -13.1004877251
-----------------------------------------
Electronic energy = -132.5464767839
Nuclear repulsion = 23.5557371815
Hartree-Fock energy = -108.9907396024
-----------------------------------------
HF HOMO energy (eV) = -16.664387
HF LUMO energy (eV) = 4.093758
HF HOMO-LUMO gap (eV) = 20.758145
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
1 -0.70895362 0.70896990 0.01117204 0.00247900 -0.00212773
2 -0.00886146 0.00723085 -0.65071871 -0.63129719 -0.23394355
3 -0.01502930 0.01515493 -0.19066785 -0.18197643 -0.03702697
4 0.00182904 -0.00049359 -0.29282348 -0.40687466 -0.19271127
5 0.00030017 -0.00180231 -0.05875404 -0.19821906 -0.27253525
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 -0.00899593 0.00790451 -0.34903695 0.32702482 0.70293315
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 0.00144026 -0.00210174 -0.11809948 0.11573464 0.24049836
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00024067 0.00265256 -0.05903023 0.08835920 0.23155743
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00005917 -0.00029410 -0.01257783 0.05804042 0.10284052
18 0.00098382 -0.00093787 0.00085096 -0.00350576 -0.00280571
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
21 0.00098382 -0.00093787 0.00085096 -0.00350576 -0.00280571
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00148687 -0.00131662 -0.00785274 -0.00203861 0.00375342
24 -0.00058959 0.00092049 0.01250486 0.00002113 -0.00580590
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 -0.00058959 0.00092049 0.01250486 0.00002113 -0.00580590
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
29 -0.00488137 0.00367467 -0.03154406 0.00912817 0.03833824
30 -0.00032510 0.00077588 0.00063687 -0.01169405 0.01896953
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00032510 0.00077588 0.00063687 -0.01169405 0.01896953
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00058846 0.00115681 -0.01490896 -0.00969509 0.02963979
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 -0.00026145 0.00026691 -0.00051622 0.00065172 0.00002330
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
43 -0.00026145 0.00026691 -0.00051622 0.00065172 0.00002330
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00091912 0.00059049 -0.00833038 0.00115788 0.00567708
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00007828 -0.00020936 -0.00502553 0.00726293 0.00355708
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
53 -0.00007828 -0.00020936 -0.00502553 0.00726293 0.00355708
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
55 -0.00097458 -0.00051178 -0.02276552 0.01376924 0.01519417
56 0.00084303 -0.00092777 -0.00431607 -0.00340021 0.00201372
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
59 0.00049363 -0.00054324 -0.00252723 -0.00199096 0.00117912
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
61 0.00125170 -0.00099723 0.00022553 -0.00252440 -0.00256068
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00084303 -0.00092777 -0.00431607 -0.00340021 0.00201372
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00125170 -0.00099723 0.00022553 -0.00252440 -0.00256068
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00295995 -0.00259042 0.00142947 -0.00551745 -0.00559578
71 -0.70895363 -0.70896989 0.01117204 -0.00247900 -0.00212773
72 -0.00886146 -0.00723085 -0.65071871 0.63129719 -0.23394355
73 -0.01502930 -0.01515493 -0.19066785 0.18197643 -0.03702697
74 0.00182904 0.00049359 -0.29282348 0.40687466 -0.19271127
75 0.00030017 0.00180231 -0.05875404 0.19821906 -0.27253525
76 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
78 0.00899593 0.00790451 0.34903695 0.32702482 -0.70293315
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 -0.00144026 -0.00210174 0.11809948 0.11573464 -0.24049836
82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
84 -0.00024067 0.00265256 0.05903023 0.08835920 -0.23155743
85 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
87 0.00005917 -0.00029410 0.01257783 0.05804042 -0.10284052
88 0.00098382 0.00093787 0.00085096 0.00350576 -0.00280571
89 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
91 0.00098382 0.00093787 0.00085096 0.00350576 -0.00280571
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
93 0.00148687 0.00131662 -0.00785274 0.00203861 0.00375342
94 -0.00058959 -0.00092049 0.01250486 -0.00002113 -0.00580590
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
97 -0.00058959 -0.00092049 0.01250486 -0.00002113 -0.00580590
98 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
99 -0.00488137 -0.00367467 -0.03154406 -0.00912817 0.03833824
100 -0.00032510 -0.00077588 0.00063687 0.01169405 0.01896953
101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
103 -0.00032510 -0.00077588 0.00063687 0.01169405 0.01896953
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
105 -0.00058846 -0.00115681 -0.01490896 0.00969509 0.02963979
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
107 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
108 0.00026145 0.00026691 0.00051622 0.00065172 -0.00002330
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
110 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
111 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
112 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
113 0.00026145 0.00026691 0.00051622 0.00065172 -0.00002330
114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
115 0.00091912 0.00059049 0.00833038 0.00115788 -0.00567708
116 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
118 0.00007828 -0.00020936 0.00502553 0.00726293 -0.00355708
119 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
122 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
123 0.00007828 -0.00020936 0.00502553 0.00726293 -0.00355708
124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
125 0.00097458 -0.00051178 0.02276552 0.01376924 -0.01519417
126 0.00084303 0.00092777 -0.00431607 0.00340021 0.00201372
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
128 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
129 0.00049363 0.00054324 -0.00252723 0.00199096 0.00117912
130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
131 0.00125170 0.00099723 0.00022553 0.00252440 -0.00256068
132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
134 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
136 0.00084303 0.00092777 -0.00431607 0.00340021 0.00201372
137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
138 0.00125170 0.00099723 0.00022553 0.00252440 -0.00256068
139 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
140 0.00295995 0.00259042 0.00142947 0.00551745 -0.00559578
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.08800173
2 0.00000000 0.00000000 0.00000000 0.00000000 0.08961445
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.78674970
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.13296405
5 0.00000000 0.00000000 0.00000000 0.00000000 3.19473905
6 -0.16453659 -0.61713544 0.15561043 -0.58366489 0.00000000
7 -0.61713544 0.16453659 0.58366489 0.15561043 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.15632454
9 -0.05463598 -0.20492583 0.09120715 -0.34210054 0.00000000
10 -0.20492583 0.05463598 0.34210054 0.09120715 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.12809213
12 -0.06973551 -0.26156037 -0.08285535 0.31077454 0.00000000
13 -0.26156038 0.06973550 -0.31077454 -0.08285535 0.00000000
14 0.00000000 0.00000000 0.00000000 0.00000000 0.88052057
15 -0.03226333 -0.12101167 0.23006821 -0.86294175 0.00000000
16 -0.12101166 0.03226333 0.86294174 0.23006821 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.06737457
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.05331580
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 -0.00175780 -0.00659308 -0.00025879 0.00097066 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.05331580
22 -0.00659308 0.00175780 -0.00097066 -0.00025879 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.03916016
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.07834971
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
26 -0.00618097 -0.02318326 -0.00689111 0.02584722 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.07834971
28 -0.02318326 0.00618097 -0.02584722 -0.00689111 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.19072299
30 0.00000000 0.00000000 0.00000000 0.00000000 -1.02203927
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.00737328 -0.02765534 0.00874590 -0.03280421 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -1.02203927
34 -0.02765534 0.00737328 0.03280421 0.00874590 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -1.01599148
36 -0.00026856 -0.00100730 0.00456694 -0.01712971 0.00000000
37 -0.00045048 0.00012010 0.00766064 0.00204240 0.00000000
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---------------------------------------
MO energies
---------------------------------------
1
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61 3.61402551
62 3.69711132
63 3.69711132
64 4.64440287
65 4.68314943
66 4.93401542
67 4.93401542
68 6.08942686
69 6.61299437
70 6.65539587
71 6.65539587
72 6.89890589
73 6.94578642
74 6.94578642
75 7.03382554
76 7.03382554
77 7.29171558
78 7.29171558
79 7.31635567
80 7.34082656
81 7.34082656
82 7.68543480
83 7.68543480
84 8.18331815
85 8.18331815
86 8.30719002
87 8.64272992
88 8.64272992
89 8.69453020
90 8.69453020
91 8.71379632
92 8.71379632
93 8.77819927
94 8.77819927
95 8.79706974
96 8.79706974
97 8.90606728
98 8.90606728
99 8.93174474
100 8.97638893
101 8.97638893
102 8.98944632
103 8.98944632
104 8.99897054
105 9.03039183
106 9.36435765
107 9.36435765
108 9.87770104
109 9.87770104
110 10.30335578
111 10.30335578
112 10.47570828
113 10.47570828
114 10.49519720
115 10.52187164
116 10.52187164
117 11.21437524
118 11.21437524
119 11.53404647
120 11.88648032
121 11.88648032
122 12.41147005
123 12.41147005
124 13.74015438
125 15.25797188
126 15.66154391
127 17.13122634
128 18.14621616
129 18.14621616
130 20.66190097
131 25.90565003
132 25.90565003
133 26.66019242
134 26.66019242
135 27.27831532
136 28.17434486
137 28.31339021
138 29.20148243
139 80.02880108
140 84.75153432
OK for data
2020-06-14 09:55:02 +02:00
Total CPU time for RHF = 4.916 seconds
Done with results
2020-06-10 22:46:47 +02:00
AO to MO transformation... Please be patient
OK for data
2020-06-14 09:55:02 +02:00
Total CPU time for AO to MO transformation = 180.963 seconds
Done with results
2020-06-10 22:46:47 +02:00
************************************************
| One-shot G0W0 calculation |
************************************************
*** Quasiparticle energies obtained by linearization ***
-------------------------------------------------------------
| RPA@G0W0 calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.762848 | 20.758145 |
| 2 | 0.800537 | 21.783717 |
| 3 | 0.800537 | 21.783717 |
| 4 | 0.831235 | 22.619053 |
| 5 | 0.831235 | 22.619053 |
| 6 | 0.900735 | 24.510251 |
| 7 | 0.900735 | 24.510251 |
| 8 | 0.907389 | 24.691306 |
| 9 | 0.907389 | 24.691306 |
| 10 | 0.929400 | 25.290271 |
| 11 | 0.937387 | 25.507600 |
| 12 | 0.938105 | 25.527144 |
| 13 | 0.964506 | 26.245544 |
| 14 | 0.975923 | 26.556211 |
| 15 | 0.975923 | 26.556211 |
| 16 | 0.993877 | 27.044765 |
| 17 | 0.993877 | 27.044765 |
| 18 | 0.999018 | 27.184668 |
| 19 | 0.999018 | 27.184668 |
| 20 | 1.019332 | 27.737424 |
| 21 | 1.024775 | 27.885545 |
| 22 | 1.024775 | 27.885545 |
| 23 | 1.046092 | 28.465601 |
| 24 | 1.079968 | 29.387436 |
| 25 | 1.119073 | 30.451524 |
| 26 | 1.125035 | 30.613765 |
| 27 | 1.136491 | 30.925495 |
| 28 | 1.136491 | 30.925495 |
| 29 | 1.144327 | 31.138729 |
| 30 | 1.144327 | 31.138729 |
| 31 | 1.164351 | 31.683593 |
| 32 | 1.164351 | 31.683593 |
-------------------------------------------------------------
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -426.782419 | 12.954977 | 0.828663 | -416.047105 |
| 2 | -426.687758 | 12.957809 | 0.826078 | -415.983593 |
| 3 | -39.958528 | 4.439919 | 0.718100 | -36.770222 |
| 4 | -21.221132 | 1.325751 | 0.909757 | -20.015021 |
| 5 | -17.245008 | 0.777205 | 0.928048 | -16.523725 |
| 6 | -16.664387 | -0.619706 | 0.940437 | -17.247182 |
| 7 | -16.664387 | -0.619706 | 0.940437 | -17.247182 |
| 8 | 4.093758 | -1.346594 | 0.955517 | 2.807065 |
| 9 | 4.093758 | -1.346594 | 0.955517 | 2.807066 |
| 10 | 7.682231 | -0.669396 | 0.981882 | 7.024964 |
| 11 | 7.690676 | -0.489454 | 0.986988 | 7.207591 |
| 12 | 9.581157 | -0.690178 | 0.984360 | 8.901774 |
| 13 | 9.581157 | -0.690178 | 0.984360 | 8.901774 |
| 14 | 10.735219 | -0.524917 | 0.986753 | 10.217255 |
| 15 | 13.949379 | -1.290979 | 0.964731 | 12.703931 |
| 16 | 13.949379 | -1.290979 | 0.964731 | 12.703931 |
| 17 | 15.730065 | -0.588677 | 0.982800 | 15.151513 |
| 18 | 20.823939 | -1.297298 | 0.961883 | 19.576091 |
| 19 | 20.823939 | -1.297298 | 0.961883 | 19.576091 |
| 20 | 23.953562 | -2.165711 | 0.947627 | 21.901277 |
| 21 | 28.484720 | -3.105732 | 0.430236 | 27.148523 |
| 22 | 28.484720 | -3.105732 | 0.430236 | 27.148523 |
| 23 | 29.702404 | -1.484700 | 0.950333 | 28.291444 |
| 24 | 30.797935 | -3.575379 | 0.243302 | 29.928039 |
| 25 | 30.797935 | -3.575379 | 0.243302 | 29.928039 |
| 26 | 33.972342 | -1.843804 | 0.717266 | 32.649845 |
| 27 | 34.411933 | -2.459074 | 0.734402 | 32.605984 |
| 28 | 36.625762 | -2.998083 | 0.561058 | 34.943664 |
| 29 | 36.625762 | -2.998083 | 0.561058 | 34.943664 |
| 30 | 36.808413 | -1.585247 | 0.761148 | 35.601806 |
| 31 | 36.808413 | -1.585247 | 0.761148 | 35.601806 |
| 32 | 43.492354 | -1.762187 | 0.221448 | 43.102122 |
| 33 | 45.378526 | -1.569419 | 0.759173 | 44.187065 |
| 34 | 46.152379 | -1.030874 | 0.528388 | 45.607678 |
| 35 | 46.152379 | -1.030874 | 0.528388 | 45.607678 |
| 36 | 66.787262 | -3.958673 | 0.330892 | 65.477368 |
| 37 | 66.787262 | -3.958673 | 0.330892 | 65.477368 |
| 38 | 68.535029 | -7.255414 | 0.054004 | 68.143205 |
| 39 | 68.535029 | -7.255414 | 0.054004 | 68.143205 |
| 40 | 71.835947 | -3.901008 | 0.136566 | 71.303201 |
| 41 | 72.727058 | 0.952393 | 0.094345 | 72.816912 |
| 42 | 72.727058 | 0.952393 | 0.094345 | 72.816912 |
| 43 | 74.099309 | -2.205921 | 0.502138 | 72.991632 |
| 44 | 80.259611 | 0.340158 | 0.242594 | 80.342131 |
| 45 | 80.259611 | 0.340158 | 0.242594 | 80.342131 |
| 46 | 80.652794 | -3.305636 | 0.239169 | 79.862189 |
| 47 | 80.652794 | -3.305636 | 0.239169 | 79.862189 |
| 48 | 81.246768 | -2.172793 | 0.289103 | 80.618607 |
| 49 | 81.246768 | -2.172793 | 0.289103 | 80.618607 |
| 50 | 82.950401 | -2.202855 | 0.299607 | 82.290410 |
| 51 | 84.473342 | -4.417711 | 0.355782 | 82.901601 |
| 52 | 84.473342 | -4.417711 | 0.355782 | 82.901601 |
| 53 | 85.757994 | -3.015453 | 0.220027 | 85.094513 |
| 54 | 85.757994 | -3.015453 | 0.220027 | 85.094513 |
| 55 | 88.599054 | -3.184994 | 0.211532 | 87.925324 |
| 56 | 92.644143 | -0.850228 | 0.116045 | 92.545479 |
| 57 | 92.766504 | -3.807269 | 0.197225 | 92.015617 |
| 58 | 92.766504 | -3.807269 | 0.197225 | 92.015617 |
| 59 | 94.705293 | -0.056547 | 0.205617 | 94.693666 |
| 60 | 98.342643 | -2.438958 | 0.298299 | 97.615105 |
| 61 | 98.342643 | -2.438958 | 0.298299 | 97.615105 |
| 62 | 100.603523 | -3.970694 | 0.174164 | 99.911972 |
| 63 | 100.603523 | -3.970694 | 0.174164 | 99.911972 |
| 64 | 126.380639 | 3.184118 | 0.034606 | 126.490830 |
| 65 | 127.434987 | -0.608785 | 0.110219 | 127.367887 |
| 66 | 134.261398 | -0.148505 | 0.044462 | 134.254795 |
| 67 | 134.261398 | -0.148505 | 0.044462 | 134.254795 |
| 68 | 165.701745 | 3.014582 | 0.030082 | 165.792430 |
| 69 | 179.948743 | -6.601269 | 0.027372 | 179.768054 |
| 70 | 181.102546 | -3.234592 | 0.145486 | 180.631960 |
| 71 | 181.102546 | -3.234592 | 0.145486 | 180.631960 |
| 72 | 187.728791 | -2.967552 | 0.185993 | 187.176847 |
| 73 | 189.004475 | -7.901187 | 0.022055 | 188.830219 |
| 74 | 189.004475 | -7.901187 | 0.022055 | 188.830219 |
| 75 | 191.400142 | 5.915620 | 0.064261 | 191.780287 |
| 76 | 191.400142 | 5.915620 | 0.064261 | 191.780287 |
| 77 | 198.417687 | -3.014860 | 0.161212 | 197.931656 |
| 78 | 198.417687 | -3.014859 | 0.161212 | 197.931656 |
| 79 | 199.088179 | -2.014699 | 0.078901 | 198.929217 |
| 80 | 199.754065 | -3.675085 | 0.098071 | 199.393647 |
| 81 | 199.754065 | -3.675085 | 0.098071 | 199.393647 |
| 82 | 209.131333 | -2.988376 | 0.203778 | 208.522368 |
| 83 | 209.131333 | -2.988376 | 0.203778 | 208.522368 |
| 84 | 222.679429 | -0.930078 | 0.282269 | 222.416897 |
| 85 | 222.679429 | -0.930078 | 0.282269 | 222.416897 |
| 86 | 226.050154 | -2.370729 | 0.140917 | 225.716078 |
| 87 | 235.180660 | -0.215599 | 0.073878 | 235.164732 |
| 88 | 235.180660 | -0.215599 | 0.073878 | 235.164732 |
| 89 | 236.590218 | -5.186298 | 0.258452 | 235.249810 |
| 90 | 236.590218 | -5.186298 | 0.258452 | 235.249810 |
| 91 | 237.114475 | -8.397963 | 0.021193 | 236.936499 |
| 92 | 237.114475 | -8.397963 | 0.021193 | 236.936499 |
| 93 | 238.866969 | -2.533117 | 0.297613 | 238.113082 |
| 94 | 238.866969 | -2.533117 | 0.297613 | 238.113082 |
| 95 | 239.380461 | -4.719977 | 0.126955 | 238.781235 |
| 96 | 239.380461 | -4.719977 | 0.126955 | 238.781235 |
| 97 | 242.346435 | -4.659668 | 0.194915 | 241.438194 |
| 98 | 242.346435 | -4.659668 | 0.194915 | 241.438194 |
| 99 | 243.045154 | 0.057328 | 0.049476 | 243.047990 |
| 100 | 244.259984 | -13.776136 | 0.051123 | 243.555701 |
| 101 | 244.259984 | -13.776136 | 0.051123 | 243.555701 |
| 102 | 244.615294 | -6.306810 | 0.110498 | 243.918403 |
| 103 | 244.615294 | -6.306810 | 0.110498 | 243.918403 |
| 104 | 244.874461 | -4.750757 | 0.121211 | 244.298616 |
| 105 | 245.729478 | -3.273383 | 0.264280 | 244.864390 |
| 106 | 254.817151 | -5.213760 | 0.373743 | 252.868544 |
| 107 | 254.817151 | -5.213760 | 0.373743 | 252.868544 |
| 108 | 268.785936 | -1.084513 | 0.126189 | 268.649082 |
| 109 | 268.785936 | -1.084513 | 0.126189 | 268.649082 |
| 110 | 280.368591 | 8.207464 | 0.018748 | 280.522469 |
| 111 | 280.368591 | 8.207464 | 0.018748 | 280.522469 |
| 112 | 285.058542 | -3.522439 | 0.165099 | 284.476989 |
| 113 | 285.058542 | -3.522439 | 0.165099 | 284.476989 |
| 114 | 285.588862 | 0.612093 | 0.141557 | 285.675508 |
| 115 | 286.314711 | -4.642584 | 0.139852 | 285.665437 |
| 116 | 286.314711 | -4.642584 | 0.139852 | 285.665437 |
| 117 | 305.158694 | -2.191930 | 0.138824 | 304.854400 |
| 118 | 305.158694 | -2.191930 | 0.138824 | 304.854400 |
| 119 | 313.857391 | -1.948515 | 0.027208 | 313.804375 |
| 120 | 323.447605 | -0.186051 | 0.275356 | 323.396374 |
| 121 | 323.447605 | -0.186051 | 0.275356 | 323.396374 |
| 122 | 337.733303 | 0.074936 | 0.129554 | 337.743011 |
| 123 | 337.733303 | 0.074936 | 0.129554 | 337.743011 |
| 124 | 373.888645 | -0.311444 | 0.084101 | 373.862452 |
| 125 | 415.190563 | -5.769453 | 0.082681 | 414.713538 |
| 126 | 426.172317 | -6.105715 | 0.116576 | 425.460539 |
| 127 | 466.164413 | -1.465375 | 0.234283 | 465.821101 |
| 128 | 493.783693 | -0.253097 | 0.267157 | 493.716076 |
| 129 | 493.783693 | -0.253097 | 0.267157 | 493.716076 |
| 130 | 562.238963 | -5.594868 | 0.035705 | 562.039198 |
| 131 | 704.928643 | -4.711314 | 0.398118 | 703.052983 |
| 132 | 704.928643 | -4.711314 | 0.398118 | 703.052983 |
| 133 | 725.460787 | -8.714133 | 0.161496 | 724.053486 |
| 134 | 725.460787 | -8.714133 | 0.161496 | 724.053486 |
| 135 | 742.280768 | -6.502840 | 0.227060 | 740.804235 |
| 136 | 766.662974 | -5.883642 | 0.041708 | 766.417581 |
| 137 | 770.446590 | -6.702723 | 0.110271 | 769.707476 |
| 138 | 794.612811 | -10.871886 | 0.095104 | 793.578854 |
| 139 | 2177.694599 | -7.186444 | 0.925132 | 2171.046190 |
| 140 | 2306.206716 | -17.780384 | 0.092923 | 2304.554513 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -17.247182
G0W0 LUMO energy (eV): 2.807065
G0W0 HOMO-LUMO gap (eV): 20.054247
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.5829387100
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.5829387100
Tr@RPA@G0W0 total energy = -109.5736783123
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.355946 | 9.685779 |
| 2 | 0.367758 | 10.007210 |
| 3 | 0.367758 | 10.007210 |
| 4 | 0.379840 | 10.335972 |
| 5 | 0.379840 | 10.335972 |
| 6 | 0.541040 | 14.722453 |
| 7 | 0.541040 | 14.722453 |
| 8 | 0.543793 | 14.797373 |
| 9 | 0.616527 | 16.776552 |
| 10 | 0.622249 | 16.932260 |
| 11 | 0.622249 | 16.932260 |
| 12 | 0.635230 | 17.285500 |
| 13 | 0.666459 | 18.135272 |
| 14 | 0.666459 | 18.135272 |
| 15 | 0.668512 | 18.191136 |
| 16 | 0.668512 | 18.191136 |
| 17 | 0.686665 | 18.685114 |
| 18 | 0.686665 | 18.685114 |
| 19 | 0.687700 | 18.713276 |
| 20 | 0.699700 | 19.039820 |
| 21 | 0.746523 | 20.313934 |
| 22 | 0.754480 | 20.530451 |
| 23 | 0.754480 | 20.530452 |
| 24 | 0.771527 | 20.994310 |
| 25 | 0.779842 | 21.220580 |
| 26 | 0.779842 | 21.220580 |
| 27 | 0.796591 | 21.676349 |
| 28 | 0.816235 | 22.210893 |
| 29 | 0.816235 | 22.210893 |
| 30 | 0.824330 | 22.431174 |
| 31 | 0.825333 | 22.458443 |
| 32 | 0.825333 | 22.458443 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 9.685779 eV
--------------------------------
6 -> 9 = -0.492360
6 -> 16 = 0.087936
7 -> 8 = -0.492360
7 -> 15 = -0.087936
--------------------------------
Excitation n. 2: 10.007210 eV
--------------------------------
5 -> 8 = -0.697888
5 -> 15 = -0.106036
--------------------------------
Excitation n. 3: 10.007210 eV
--------------------------------
5 -> 9 = -0.697888
5 -> 16 = 0.106036
--------------------------------
Excitation n. 4: 10.335972 eV
--------------------------------
6 -> 8 = -0.464938
6 -> 9 = -0.167699
7 -> 8 = 0.167699
7 -> 9 = -0.464938
--------------------------------
Excitation n. 5: 10.335972 eV
--------------------------------
6 -> 8 = 0.167699
6 -> 9 = -0.464938
7 -> 8 = 0.464938
7 -> 9 = 0.167699
--------------------------------
Excitation n. 6: 14.722453 eV
--------------------------------
4 -> 8 = 0.699186
--------------------------------
Excitation n. 7: 14.722453 eV
--------------------------------
4 -> 9 = 0.699186
--------------------------------
Excitation n. 8: 14.797373 eV
--------------------------------
4 -> 10 = -0.161021
5 -> 11 = -0.073969
6 -> 8 = -0.485974
7 -> 9 = 0.485974
6 <- 8 = 0.087877
7 <- 9 = -0.087877
--------------------------------
Excitation n. 9: 16.776552 eV
--------------------------------
5 -> 10 = 0.693837
5 -> 14 = 0.096552
--------------------------------
Excitation n. 10: 16.932260 eV
--------------------------------
7 -> 10 = 0.700744
7 -> 14 = 0.083400
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 20.054247 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
OK for data
2020-06-14 09:55:02 +02:00
1 9.685779 9.285754 -0.400025 1.046805
2 10.007210 9.589956 -0.417254 1.046997
3 10.007210 9.589956 -0.417254 1.046997
4 10.335972 9.928403 -0.407569 0.997712
5 10.335972 9.928403 -0.407569 0.997712
6 14.722453 14.418568 -0.303885 0.989152
7 14.722453 14.418568 -0.303885 0.989152
8 14.797373 14.463741 -0.333632 0.551759
9 16.776552 16.702186 -0.074366 0.989014
10 16.932260 16.849389 -0.082870 1.006627
Done with results
2020-06-10 22:46:47 +02:00
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.279021 | 7.592556 |
| 2 | 0.302948 | 8.243646 |
| 3 | 0.302948 | 8.243646 |
| 4 | 0.316656 | 8.616659 |
| 5 | 0.316656 | 8.616659 |
| 6 | 0.355946 | 9.685779 |
| 7 | 0.424481 | 11.550721 |
| 8 | 0.424481 | 11.550721 |
| 9 | 0.570140 | 15.514303 |
| 10 | 0.597919 | 16.270217 |
| 11 | 0.597919 | 16.270217 |
| 12 | 0.602165 | 16.385742 |
| 13 | 0.654373 | 17.806408 |
| 14 | 0.654373 | 17.806408 |
| 15 | 0.657002 | 17.877944 |
| 16 | 0.658731 | 17.924987 |
| 17 | 0.658731 | 17.924987 |
| 18 | 0.671511 | 18.272744 |
| 19 | 0.671511 | 18.272744 |
| 20 | 0.684581 | 18.628402 |
| 21 | 0.687700 | 18.713276 |
| 22 | 0.707013 | 19.238815 |
| 23 | 0.741979 | 20.190283 |
| 24 | 0.741979 | 20.190283 |
| 25 | 0.762325 | 20.743919 |
| 26 | 0.762325 | 20.743919 |
| 27 | 0.773812 | 21.056509 |
| 28 | 0.798657 | 21.732574 |
| 29 | 0.811087 | 22.070793 |
| 30 | 0.811087 | 22.070793 |
| 31 | 0.812949 | 22.121465 |
| 32 | 0.812949 | 22.121465 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 7.592556 eV
--------------------------------
6 -> 8 = -0.490478
6 -> 15 = -0.114214
7 -> 9 = 0.490478
7 -> 16 = -0.114214
--------------------------------
Excitation n. 2: 8.243646 eV
--------------------------------
5 -> 8 = 0.694844
5 -> 15 = 0.130503
--------------------------------
Excitation n. 3: 8.243646 eV
--------------------------------
5 -> 9 = -0.694844
5 -> 16 = 0.130503
--------------------------------
Excitation n. 4: 8.616659 eV
--------------------------------
6 -> 8 = 0.489261
6 -> 15 = 0.100718
7 -> 9 = 0.489261
7 -> 16 = -0.100718
--------------------------------
Excitation n. 5: 8.616659 eV
--------------------------------
6 -> 9 = 0.489261
6 -> 16 = -0.100718
7 -> 8 = -0.489262
7 -> 15 = -0.100718
--------------------------------
Excitation n. 6: 9.685779 eV
--------------------------------
6 -> 9 = 0.492360
6 -> 16 = -0.087936
7 -> 8 = 0.492360
7 -> 15 = 0.087936
--------------------------------
Excitation n. 7: 11.550721 eV
--------------------------------
4 -> 8 = -0.693244
4 -> 15 = -0.133094
--------------------------------
Excitation n. 8: 11.550721 eV
--------------------------------
4 -> 9 = 0.693244
4 -> 16 = -0.133094
--------------------------------
Excitation n. 9: 15.514303 eV
--------------------------------
4 -> 11 = -0.118205
5 -> 10 = -0.678753
6 -> 12 = -0.097193
7 -> 13 = 0.097193
--------------------------------
Excitation n. 10: 16.270217 eV
--------------------------------
5 -> 13 = 0.130816
7 -> 10 = -0.679893
7 -> 14 = -0.121147
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 20.054247 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
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OK for data
2020-06-14 09:55:02 +02:00
1 7.592556 7.092772 -0.499784 1.150000
2 8.243646 7.761294 -0.482352 0.947999
3 8.243646 7.761294 -0.482352 0.947999
4 8.616659 8.206365 -0.410293 1.098176
5 8.616659 8.206365 -0.410293 1.098176
6 9.685779 9.285754 -0.400025 1.046805
7 11.550721 11.090567 -0.460154 0.984671
8 11.550721 11.090567 -0.460154 0.984671
9 15.514303 15.321976 -0.192326 1.017079
10 16.270217 16.155763 -0.114454 1.009409
Done with results
2020-06-10 22:46:47 +02:00
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Tr@BSE@G0W0 correlation energy (singlet) = -0.4283876827
Tr@BSE@G0W0 correlation energy (triplet) = -0.1128601837
Tr@BSE@G0W0 correlation energy = -0.5412478664
Tr@BSE@G0W0 total energy = -109.5319874688
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OK for data
2020-06-14 09:55:02 +02:00
Total CPU time for G0W0 = 1469.041 seconds
Done with results
2020-06-10 22:46:47 +02:00
OK for data
2020-06-14 09:55:02 +02:00
Total CPU time for QuAcK = 1674.177 seconds
Done with results
2020-06-10 22:46:47 +02:00
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