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BSEdyn/Data/C2H4_aVTZ.out

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data and checking states very carefully
2020-06-07 21:20:38 +02:00
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 6
----------------------
----------------------
Number of spin-up electron 8
Number of spin-down electron 8
Total number of electron 16
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 6.0000000000
Atom coordinates: 0.0000000000 1.2602658300 0.0000000000
Atom n. 2
Z = 6.0000000000
Atom coordinates: 0.0000000000 -1.2602658300 0.0000000000
Atom n. 3
Z = 1.0000000000
Atom coordinates: 0.0000000000 2.3234597600 1.7428767200
Atom n. 4
Z = 1.0000000000
Atom coordinates: 0.0000000000 -2.3234597600 1.7428767200
Atom n. 5
Z = 1.0000000000
Atom coordinates: 0.0000000000 2.3234597600 -1.7428767200
Atom n. 6
Z = 1.0000000000
Atom coordinates: 0.0000000000 -2.3234597600 -1.7428767200
------------------
Nuclear repulsion energy = 33.4093139458
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 14
------------------
s-type shell with K = 8
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.3643000000 -0.0089830000
s-type shell with K = 8
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.3643000000 0.5986840000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0440200000 1.0000000000
p-type shell with K = 3
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0356900000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1000000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.2680000000 1.0000000000
------------------
Atom n. 2
number of shells 14
------------------
s-type shell with K = 8
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.3643000000 -0.0089830000
s-type shell with K = 8
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.3643000000 0.5986840000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0440200000 1.0000000000
p-type shell with K = 3
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0356900000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1000000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.2680000000 1.0000000000
------------------
Atom n. 3
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Atom n. 4
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Atom n. 5
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Atom n. 6
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Number of shells 64
------------------
------------------
Number of basis functions 210
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 6 C 0.000000 0.666904 0.000000
2 6 C 0.000000 -0.666904 0.000000
3 1 H 0.000000 1.229522 0.922291
4 1 H 0.000000 -1.229522 0.922291
5 1 H 0.000000 1.229522 -0.922291
6 1 H 0.000000 -1.229522 -0.922291
-----------------------------------------------------------------------
Nuclear repulsion :
33.4093115264
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-5 S 0.0000 1.2603 0.0000 8.23600000e+03 5.31000000e-04
1.23500000e+03 4.10800000e-03
2.80800000e+02 2.10870000e-02
7.92700000e+01 8.18530000e-02
2.55900000e+01 2.34817000e-01
8.99700000e+00 4.34401000e-01
3.31900000e+00 3.46129000e-01
3.64300000e-01 -8.98300000e-03
8.23600000e+03 -1.13000000e-04
1.23500000e+03 -8.78000000e-04
2.80800000e+02 -4.54000000e-03
7.92700000e+01 -1.81330000e-02
2.55900000e+01 -5.57600000e-02
8.99700000e+00 -1.26895000e-01
3.31900000e+00 -1.70352000e-01
3.64300000e-01 5.98684000e-01
9.05900000e-01 1.00000000e+00
1.28500000e-01 1.00000000e+00
4.40200000e-02 1.00000000e+00
-----------------------------------------------------------------------
6-17 P 0.0000 1.2603 0.0000 1.87100000e+01 1.40310000e-02
4.13300000e+00 8.68660000e-02
1.20000000e+00 2.90216000e-01
3.82700000e-01 1.00000000e+00
1.20900000e-01 1.00000000e+00
3.56900000e-02 1.00000000e+00
-----------------------------------------------------------------------
18-35 D 0.0000 1.2603 0.0000 1.09700000e+00 1.00000000e+00
3.18000000e-01 1.00000000e+00
1.00000000e-01 1.00000000e+00
-----------------------------------------------------------------------
36-55 F 0.0000 1.2603 0.0000 7.61000000e-01 1.00000000e+00
2.68000000e-01 1.00000000e+00
-----------------------------------------------------------------------
56-60 S 0.0000 -1.2603 0.0000 8.23600000e+03 5.31000000e-04
1.23500000e+03 4.10800000e-03
2.80800000e+02 2.10870000e-02
7.92700000e+01 8.18530000e-02
2.55900000e+01 2.34817000e-01
8.99700000e+00 4.34401000e-01
3.31900000e+00 3.46129000e-01
3.64300000e-01 -8.98300000e-03
8.23600000e+03 -1.13000000e-04
1.23500000e+03 -8.78000000e-04
2.80800000e+02 -4.54000000e-03
7.92700000e+01 -1.81330000e-02
2.55900000e+01 -5.57600000e-02
8.99700000e+00 -1.26895000e-01
3.31900000e+00 -1.70352000e-01
3.64300000e-01 5.98684000e-01
9.05900000e-01 1.00000000e+00
1.28500000e-01 1.00000000e+00
4.40200000e-02 1.00000000e+00
-----------------------------------------------------------------------
61-72 P 0.0000 -1.2603 0.0000 1.87100000e+01 1.40310000e-02
4.13300000e+00 8.68660000e-02
1.20000000e+00 2.90216000e-01
3.82700000e-01 1.00000000e+00
1.20900000e-01 1.00000000e+00
3.56900000e-02 1.00000000e+00
-----------------------------------------------------------------------
73-90 D 0.0000 -1.2603 0.0000 1.09700000e+00 1.00000000e+00
3.18000000e-01 1.00000000e+00
1.00000000e-01 1.00000000e+00
-----------------------------------------------------------------------
91-110F 0.0000 -1.2603 0.0000 7.61000000e-01 1.00000000e+00
2.68000000e-01 1.00000000e+00
-----------------------------------------------------------------------
111-114S 0.0000 2.3235 1.7429 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
115-123P 0.0000 2.3235 1.7429 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
124-135D 0.0000 2.3235 1.7429 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
136-139S 0.0000 -2.3235 1.7429 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
140-148P 0.0000 -2.3235 1.7429 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
149-160D 0.0000 -2.3235 1.7429 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
161-164S 0.0000 2.3235 -1.7429 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
165-173P 0.0000 2.3235 -1.7429 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
174-185D 0.0000 2.3235 -1.7429 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
186-189S 0.0000 -2.3235 -1.7429 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
190-198P 0.0000 -2.3235 -1.7429 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
199-210D 0.0000 -2.3235 -1.7429 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
corrected triplets
2020-06-10 10:18:44 +02:00
2068 significant shell pairs computed in 0.661141 seconds
data and checking states very carefully
2020-06-07 21:20:38 +02:00
1
2
3
4
5
8
11
14
17
23
29
35
45
55
56
57
58
59
60
63
66
69
72
78
84
90
100
110
111
112
113
114
117
120
123
129
135
136
137
138
139
142
145
148
154
160
161
162
163
164
167
170
173
179
185
186
187
188
189
192
195
198
204
corrected triplets
2020-06-10 10:18:44 +02:00
Computed ERIs in 250.136512 seconds
data and checking states very carefully
2020-06-07 21:20:38 +02:00
Scaling integrals by 1.0000000000000000
corrected triplets
2020-06-10 10:18:44 +02:00
Total CPU time for reading integrals = 166.015 seconds
data and checking states very carefully
2020-06-07 21:20:38 +02:00
Eigenvalue 1 is very small in Lowdin orthogonalization = 5.5914551993681974E-007
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -40.0149609868 | 1.403420 | 0.022684 |
| 2 | -91.6003285666 | 1.057351 | 0.135858 |
| 3 | -76.1519441155 | 0.565039 | 0.102219 |
| 4 | -76.4775939244 | 0.574981 | 0.097685 |
| 5 | -80.3400966808 | 0.585098 | 0.229475 |
| 6 | -79.8772854604 | 0.254202 | 0.360136 |
| 7 | -78.5798965257 | 0.051871 | 0.408701 |
| 8 | -78.0588700063 | 0.005537 | 0.408353 |
| 9 | -78.0616080780 | 0.001064 | 0.408327 |
| 10 | -78.0660011291 | 0.000247 | 0.408512 |
| 11 | -78.0651609371 | 0.000038 | 0.408529 |
| 12 | -78.0651373963 | 0.000008 | 0.408535 |
| 13 | -78.0651137378 | 0.000001 | 0.408534 |
| 14 | -78.0651191663 | 0.000000 | 0.408534 |
| 15 | -78.0651187317 | 0.000000 | 0.408534 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -170.1356290251
Kinetic energy = 77.9495188591
Potential energy = -248.0851478842
-----------------------------------------
Two-electron energy = 58.6611963476
Coulomb energy = 70.4127613189
Exchange energy = -11.7515649712
-----------------------------------------
Electronic energy = -111.4744326775
Nuclear repulsion = 33.4093139458
Hartree-Fock energy = -78.0651187317
-----------------------------------------
HF HOMO energy (eV) = -10.256804
HF LUMO energy (eV) = 0.859983
HF HOMO-LUMO gap (eV) = 11.116786
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
1 -0.70673964 -0.70704609 -0.01480644 0.00678967 0.00000000
2 -0.00191114 -0.00160082 0.62076469 -0.49473182 0.00000000
3 -0.03529418 -0.03553615 0.08496054 -0.07036042 0.00000000
4 0.04684103 0.06731806 -0.23259450 0.32424474 -0.00000000
5 0.00225271 0.00389694 0.02390924 -0.10760982 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00116395 -0.00260529 -0.18093382 -0.25292992 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.49953272
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00262759 0.00777567 -0.02290429 -0.13675172 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.21521805
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.01229746 -0.01486482 -0.12111485 0.09900049 -0.00000000
14 0.00000000 0.00000000 -0.00000000 0.00000000 -0.12081844
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00031261 -0.00115085 -0.00121683 0.01338444 -0.00000000
17 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00472248
18 -0.00098802 -0.00107085 -0.00660267 0.00417825 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
21 -0.00151608 -0.00166303 0.01589721 -0.00008154 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00538287
23 -0.00154730 -0.00156791 0.00204411 -0.01120034 0.00000000
24 -0.00616952 -0.00739237 -0.00491716 0.00489244 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 -0.00916334 -0.00979619 0.02850163 -0.00257325 0.00000000
28 0.00000000 0.00000000 -0.00000000 0.00000000 -0.02303340
29 -0.01065429 -0.00807110 0.02599950 -0.04110540 0.00000000
30 0.00070364 0.00211644 -0.03412024 0.06733629 -0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00168154 0.00729176 -0.04294418 0.09058310 -0.00000000
34 0.00000000 0.00000000 -0.00000000 0.00000000 -0.01926546
35 0.00593398 0.00444688 -0.09460997 0.17781806 -0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 -0.00031255 -0.00041265 -0.00088166 -0.00092160 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.00128207
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 -0.00048467 -0.00035468 -0.01114053 -0.00455112 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.01024006
44 -0.00101443 -0.00100192 0.00447490 -0.00517960 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.00881915
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.00122802 0.00118882 0.00576287 -0.00892860 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00124517
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 -0.00165729 0.00315142 0.01760227 -0.02174992 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00751977
54 -0.00293903 0.00307798 0.01846791 -0.03282538 0.00000000
55 0.00000000 0.00000000 -0.00000000 0.00000000 -0.01042114
56 -0.70673960 0.70704613 -0.01480644 -0.00678967 0.00000000
57 -0.00191114 0.00160082 0.62076469 0.49473182 0.00000000
58 -0.03529418 0.03553615 0.08496054 0.07036042 0.00000000
59 0.04684103 -0.06731806 -0.23259445 -0.32424475 0.00000000
60 0.00225271 -0.00389694 0.02390923 0.10760982 -0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00116395 -0.00260529 0.18093382 -0.25292992 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.49953272
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00262759 0.00777567 0.02290429 -0.13675172 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.21521805
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.01229746 -0.01486481 0.12111483 0.09900049 -0.00000000
69 0.00000000 0.00000000 0.00000000 -0.00000000 -0.12081844
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
71 -0.00031261 -0.00115085 0.00121682 0.01338444 -0.00000000
72 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00472248
73 -0.00098802 0.00107085 -0.00660267 -0.00417825 0.00000000
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
76 -0.00151608 0.00166303 0.01589721 0.00008154 0.00000000
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00538287
78 -0.00154730 0.00156791 0.00204411 0.01120034 0.00000000
79 -0.00616952 0.00739237 -0.00491716 -0.00489244 0.00000000
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
82 -0.00916334 0.00979619 0.02850163 0.00257325 0.00000000
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7 0.00000000 -9.95349147 -0.00000000 0.74225123 0.47716506
8 -9.53615828 -0.00000000 9.84533896 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 26.98475757 0.00000001 -8.22253163 -1.75610019
11 21.56997321 0.00000000 -31.27054711 0.00000000 -0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00000003 -0.43244861 0.00000002 13.84187491 -10.56157788
14 13.22845815 0.00000002 -5.92414589 -0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00000000 0.52692663 0.00000000 0.01133773 -0.33870981
17 0.65428121 -0.00000000 -0.54702307 0.00000000 -0.00000000
18 0.00000000 0.04596042 0.00000000 2.24929621 -2.35783869
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
21 0.00000000 0.38923903 0.00000000 1.93012609 -2.31209196
22 -0.03001987 0.00000000 -0.23868441 0.00000000 0.00000000
23 0.00000000 0.16181062 0.00000000 1.80108687 -2.36437130
24 0.00000000 0.40400853 -0.00000000 0.33111490 -0.71812965
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 -0.00000000 -4.40970140 0.00000000 -1.18303238 7.35601573
28 3.69751235 0.00000000 -6.24994538 -0.00000000 0.00000000
29 0.00000000 5.29254229 0.00000000 -6.44897326 4.26054752
30 -0.00000001 -3.35998817 0.00000001 2.90866059 -4.50702091
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00000002 -6.09605523 0.00000001 3.92012316 -6.36977848
34 1.62006643 0.00000002 3.33251958 -0.00000000 0.00000001
35 -0.00000004 -13.11060733 0.00000002 10.49737266 -16.07526973
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 -3.18059867 -0.00000000 0.33286459 0.09812186
38 -3.31834765 -0.00000000 3.22583115 0.00000000 0.00000000
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 -6.96283069 -0.00000000 0.56977579 0.00325299
43 -3.09506222 -0.00000000 3.33993970 0.00000000 0.00000000
44 0.00000000 -3.05013125 -0.00000000 -0.36413538 0.18712861
45 -7.17923722 -0.00000000 6.68644514 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 -1.08334462 -0.00000000 -0.99325220 0.06502316
48 -2.22549219 -0.00000000 1.49633700 0.00000000 -0.00000000
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 0.00000001 -0.12645478 -0.00000000 -3.41977836 -1.41537727
53 -1.97457435 -0.00000001 -3.48030615 0.00000000 -0.00000000
54 0.00000000 0.42632007 -0.00000000 -2.85673419 5.83820886
55 -3.08716643 -0.00000001 -5.48391961 0.00000000 -0.00000000
56 0.00000000 -0.00456879 -0.00000000 -10.83626088 -12.15183651
57 0.00000000 0.06122884 -0.00000000 -37.26532204 -41.96916250
58 -0.00000000 -0.25685975 0.00000000 -0.87838707 -1.48681196
59 0.00000009 39.31479817 -0.00000006 41.24773971 33.85382342
60 -0.00000001 -1.15871732 0.00000001 -1.31418079 -4.97139119
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.00000000 -9.95349147 -0.00000000 -0.74225123 0.47716506
63 -9.53615828 0.00000000 -9.84533896 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000001 26.98475757 0.00000000 8.22253163 -1.75610019
66 21.56997321 0.00000000 31.27054711 -0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00000002 -0.43244860 0.00000001 -13.84187490 -10.56157788
69 13.22845815 -0.00000002 5.92414590 0.00000000 -0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
71 -0.00000000 0.52692663 0.00000000 -0.01133773 -0.33870981
72 0.65428121 0.00000000 0.54702307 0.00000000 0.00000000
73 -0.00000000 -0.04596042 0.00000000 2.24929621 2.35783869
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
76 0.00000000 -0.38923903 0.00000000 1.93012609 2.31209196
77 0.03001987 0.00000000 -0.23868441 0.00000000 0.00000000
78 -0.00000000 -0.16181062 0.00000000 1.80108687 2.36437130
79 -0.00000000 -0.40400853 0.00000000 0.33111490 0.71812965
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
82 0.00000000 4.40970140 0.00000000 -1.18303238 -7.35601573
83 -3.69751235 0.00000000 -6.24994538 0.00000000 0.00000000
84 -0.00000000 -5.29254229 0.00000000 -6.44897326 -4.26054752
85 0.00000001 3.35998817 -0.00000001 2.90866059 4.50702091
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
88 0.00000002 6.09605522 -0.00000001 3.92012315 6.36977848
89 -1.62006642 0.00000002 3.33251958 -0.00000000 0.00000001
90 0.00000003 13.11060732 -0.00000002 10.49737265 16.07526973
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
92 -0.00000000 -3.18059867 -0.00000000 -0.33286459 0.09812186
93 -3.31834765 0.00000000 -3.22583115 0.00000000 0.00000000
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
97 -0.00000000 -6.96283069 -0.00000000 -0.56977579 0.00325299
98 -3.09506222 0.00000000 -3.33993970 0.00000000 0.00000000
99 -0.00000000 -3.05013125 -0.00000000 0.36413538 0.18712861
100 -7.17923722 0.00000000 -6.68644514 0.00000000 0.00000000
101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
102 0.00000000 -1.08334462 -0.00000000 0.99325220 0.06502316
103 -2.22549219 0.00000000 -1.49633700 -0.00000000 0.00000000
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
107 0.00000000 -0.12645479 -0.00000000 3.41977836 -1.41537727
108 -1.97457435 0.00000001 3.48030615 -0.00000000 0.00000000
109 0.00000000 0.42632007 -0.00000000 2.85673419 5.83820886
110 -3.08716643 0.00000000 5.48391961 -0.00000000 0.00000000
111 1.37711732 1.31527999 -2.98059478 -1.43415754 0.96956826
112 -7.82767974 -7.30366828 19.84222851 11.38260748 -11.57125529
113 -13.45422766 17.96176471 -0.25663361 -25.37139915 24.25140379
114 -0.62649694 -0.37054265 0.40284356 0.10101174 -0.13583926
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
116 -0.16697419 -0.06132243 0.06003756 -0.05223500 -0.02020004
117 -0.17168157 -0.11899404 0.12701451 0.00894753 -0.09653953
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
119 2.10897124 1.82277852 -3.64186015 -2.49638204 1.35708612
120 3.01855269 2.66764707 -5.22173038 -4.28758723 3.07602791
121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
122 1.54664563 -2.22292043 -0.93047673 3.78887451 -3.03606443
123 2.68047762 -1.24661768 -0.09956157 2.80141478 -2.13597662
124 0.15905917 0.17342945 -0.45509419 -0.31088547 0.12155299
125 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
126 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
127 0.14635567 0.08390614 -0.17956495 -0.17562121 0.14125662
128 -0.12839277 -0.17006607 0.26103697 0.25497065 -0.04233907
129 0.03452927 0.00133035 -0.15009787 0.06780345 0.07485707
130 0.70939609 0.59833436 -0.82375735 -0.64988238 0.18973896
131 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
133 0.53117600 0.40063383 -0.23622734 -0.52669873 0.74764368
134 -0.47250951 -0.47857609 0.16265509 0.82068865 -0.58821014
135 0.10734598 0.02858088 -0.14669782 0.44819332 0.02948552
136 1.37711732 -1.31527999 2.98059478 -1.43415754 -0.96956826
137 -7.82767974 7.30366828 -19.84222851 11.38260748 11.57125529
138 -13.45422776 -17.96176469 0.25663360 -25.37139914 -24.25140379
139 -0.62649694 0.37054265 -0.40284356 0.10101174 0.13583926
140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
141 0.16697419 -0.06132243 0.06003756 0.05223500 -0.02020004
142 -0.17168157 0.11899404 -0.12701451 0.00894753 0.09653953
143 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
144 -2.10897124 1.82277852 -3.64186015 2.49638204 1.35708612
145 3.01855269 -2.66764707 5.22173038 -4.28758723 -3.07602791
146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
147 -1.54664565 -2.22292042 -0.93047674 -3.78887451 -3.03606443
148 2.68047764 1.24661767 0.09956157 2.80141478 2.13597662
149 0.15905917 -0.17342945 0.45509419 -0.31088547 -0.12155299
150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
152 0.14635567 -0.08390614 0.17956495 -0.17562121 -0.14125662
153 0.12839277 -0.17006607 0.26103697 -0.25497065 -0.04233907
154 0.03452927 -0.00133035 0.15009787 0.06780345 -0.07485707
155 0.70939609 -0.59833436 0.82375735 -0.64988238 -0.18973896
156 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
157 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
158 0.53117600 -0.40063383 0.23622734 -0.52669873 -0.74764368
159 0.47250951 -0.47857609 0.16265509 -0.82068865 -0.58821014
160 0.10734598 -0.02858088 0.14669782 0.44819332 -0.02948552
161 -1.37711732 1.31527999 2.98059478 -1.43415754 0.96956826
162 7.82767974 -7.30366829 -19.84222851 11.38260748 -11.57125529
163 13.45422781 17.96176483 0.25663353 -25.37139917 24.25140382
164 0.62649694 -0.37054265 -0.40284356 0.10101174 -0.13583926
165 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
166 0.16697419 -0.06132243 -0.06003756 -0.05223500 -0.02020004
167 -0.17168157 0.11899404 0.12701451 -0.00894753 0.09653953
168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
169 -2.10897124 1.82277852 3.64186015 -2.49638204 1.35708612
170 3.01855269 -2.66764707 -5.22173038 4.28758723 -3.07602791
171 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
172 -1.54664565 -2.22292043 0.93047674 3.78887451 -3.03606443
173 2.68047764 1.24661770 -0.09956158 -2.80141478 2.13597662
174 -0.15905917 0.17342945 0.45509419 -0.31088547 0.12155299
175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
176 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
177 -0.14635567 0.08390614 0.17956495 -0.17562121 0.14125662
178 -0.12839277 0.17006607 0.26103697 -0.25497065 0.04233907
179 -0.03452927 0.00133035 0.15009787 0.06780345 0.07485707
180 -0.70939609 0.59833436 0.82375735 -0.64988238 0.18973896
181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
182 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
183 -0.53117600 0.40063383 0.23622734 -0.52669873 0.74764368
184 -0.47250951 0.47857609 0.16265509 -0.82068865 0.58821014
185 -0.10734599 0.02858088 0.14669782 0.44819332 0.02948552
186 -1.37711732 -1.31527999 -2.98059478 -1.43415754 -0.96956826
187 7.82767974 7.30366829 19.84222851 11.38260748 11.57125529
188 13.45422765 -17.96176480 -0.25663353 -25.37139913 -24.25140382
189 0.62649694 0.37054265 0.40284356 0.10101174 0.13583926
190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
191 -0.16697419 -0.06132243 -0.06003756 0.05223500 -0.02020004
192 -0.17168157 -0.11899404 -0.12701451 -0.00894753 -0.09653953
193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
194 2.10897124 1.82277852 3.64186015 2.49638204 1.35708612
195 3.01855269 2.66764707 5.22173038 4.28758723 3.07602791
196 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
197 1.54664563 -2.22292043 0.93047674 -3.78887451 -3.03606443
198 2.68047762 -1.24661770 0.09956158 -2.80141477 -2.13597662
199 -0.15905917 -0.17342945 -0.45509419 -0.31088547 -0.12155299
200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
201 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
202 -0.14635567 -0.08390614 -0.17956495 -0.17562121 -0.14125662
203 0.12839277 0.17006607 0.26103697 0.25497065 0.04233907
204 -0.03452927 -0.00133035 -0.15009787 0.06780345 -0.07485707
205 -0.70939609 -0.59833436 -0.82375735 -0.64988238 -0.18973896
206 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
207 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
208 -0.53117600 -0.40063383 -0.23622734 -0.52669873 -0.74764368
209 0.47250951 0.47857609 0.16265509 0.82068865 0.58821014
210 -0.10734598 -0.02858088 -0.14669782 0.44819332 -0.02948552
---------------------------------------
MO energies
---------------------------------------
1
1 -11.23085911
2 -11.22914632
3 -1.03429166
4 -0.79389999
5 -0.64474115
6 -0.58791414
7 -0.50883518
8 -0.37693058
9 0.03160377
10 0.04015212
11 0.04189656
12 0.05958967
13 0.09162671
14 0.09234074
15 0.10315151
16 0.11836665
17 0.13645945
18 0.14323546
19 0.17014079
20 0.17032912
21 0.17386803
22 0.18681598
23 0.23983992
24 0.24018582
25 0.25288326
26 0.29236782
27 0.29596988
28 0.31273194
29 0.31438397
30 0.33089363
31 0.34921309
32 0.34953009
33 0.36259689
34 0.38076507
35 0.38909822
36 0.40130783
37 0.40283021
38 0.40305826
39 0.42743776
40 0.43423296
41 0.44686529
42 0.44842353
43 0.45184892
44 0.45843938
45 0.46570175
46 0.51315519
47 0.52563610
48 0.59447986
49 0.59669744
50 0.62554543
51 0.63028021
52 0.63259340
53 0.67896171
54 0.69573329
55 0.69914619
56 0.72736051
57 0.73123768
58 0.76502622
59 0.83758970
60 0.86205815
61 0.86752877
62 0.87211263
63 0.88312487
64 0.89248197
65 0.90063140
66 0.90449480
67 0.90455642
68 0.95677397
69 0.95906779
70 0.99283604
71 0.99637206
72 1.00788235
73 1.00917711
74 1.01548295
75 1.08021781
76 1.08622106
77 1.09141228
78 1.11753467
79 1.13023430
80 1.13185628
81 1.15168127
82 1.16233318
83 1.21920165
84 1.25850283
85 1.27217864
86 1.29630278
87 1.33553058
88 1.34682884
89 1.35666260
90 1.38253764
91 1.39453802
92 1.40543598
93 1.44140307
94 1.47038650
95 1.47089898
96 1.48213557
97 1.49458364
98 1.50557742
99 1.54475460
100 1.56554603
101 1.60914106
102 1.66936530
103 1.72366515
104 1.72908855
105 1.73902582
106 1.78499813
107 1.82062553
108 1.90846046
109 1.94331223
110 1.95407579
111 1.96502718
112 1.97315845
113 1.99414408
114 2.04039415
115 2.07516117
116 2.11987437
117 2.14747023
118 2.15727690
119 2.17746976
120 2.24814079
121 2.29632427
122 2.32093076
123 2.36445064
124 2.37705312
125 2.40953401
126 2.46494367
127 2.60399845
128 2.66396836
129 2.87514578
130 3.20020091
131 3.25826552
132 3.28962236
133 3.40085011
134 3.40441827
135 3.40672184
136 3.42560406
137 3.45068898
138 3.45785342
139 3.49388662
140 3.51981202
141 3.62131925
142 3.67149451
143 3.68484995
144 3.69965163
145 3.74250626
146 3.75122379
147 3.75893210
148 3.80239437
149 3.87407588
150 3.90991463
151 3.93152794
152 3.98096139
153 4.00425465
154 4.01817596
155 4.09124813
156 4.13759188
157 4.14622242
158 4.15972325
159 4.21825144
160 4.22372937
161 4.29544975
162 4.33752897
163 4.38482614
164 4.38643057
165 4.39211561
166 4.51164665
167 4.69698223
168 4.70647386
169 4.74495702
170 4.81218241
171 4.83296271
172 4.93930469
173 4.96040656
174 4.97780765
175 4.99135422
176 5.04464898
177 5.09170129
178 5.13273766
179 5.21101778
180 5.24949396
181 5.27145403
182 5.33033101
183 5.34880301
184 5.47057491
185 5.49806541
186 5.58433840
187 5.65054402
188 5.65522327
189 5.79080888
190 5.81102339
191 6.04798215
192 6.13573184
193 6.39721731
194 6.76555817
195 6.92700362
196 6.97434007
197 7.08214046
198 7.27176636
199 7.63960504
200 7.89762551
201 8.03581318
202 8.72122084
203 8.72946065
204 9.11949334
205 9.98039741
206 10.42477893
207 10.94750802
208 11.02294374
209 29.09181634
210 34.78089135
corrected triplets
2020-06-10 10:18:44 +02:00
Total CPU time for RHF = 33.943 seconds
data and checking states very carefully
2020-06-07 21:20:38 +02:00
AO to MO transformation... Please be patient
corrected triplets
2020-06-10 10:18:44 +02:00
Total CPU time for AO to MO transformation = 2094.440 seconds
data and checking states very carefully
2020-06-07 21:20:38 +02:00
************************************************
| One-shot G0W0 calculation |
************************************************
corrected triplets
2020-06-10 10:18:44 +02:00
data and checking states very carefully
2020-06-07 21:20:38 +02:00
*** Quasiparticle energies obtained by linearization ***
corrected triplets
2020-06-10 10:18:44 +02:00
-------------------------------------------------------------
| RPA@G0W0 calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.409674 | 11.147797 |
| 2 | 0.417431 | 11.358866 |
| 3 | 0.419089 | 11.403994 |
| 4 | 0.436586 | 11.880104 |
| 5 | 0.478305 | 13.015340 |
| 6 | 0.480759 | 13.082123 |
| 7 | 0.481119 | 13.091926 |
| 8 | 0.496067 | 13.498659 |
| 9 | 0.519321 | 14.131431 |
| 10 | 0.521744 | 14.197391 |
| 11 | 0.541351 | 14.730907 |
| 12 | 0.547882 | 14.908641 |
| 13 | 0.548667 | 14.929981 |
| 14 | 0.549616 | 14.955811 |
| 15 | 0.551427 | 15.005091 |
| 16 | 0.569070 | 15.485193 |
| 17 | 0.570005 | 15.510630 |
| 18 | 0.601648 | 16.371667 |
| 19 | 0.603966 | 16.434751 |
| 20 | 0.612504 | 16.667072 |
| 21 | 0.620023 | 16.871685 |
| 22 | 0.621047 | 16.899543 |
| 23 | 0.626061 | 17.035992 |
| 24 | 0.627687 | 17.080229 |
| 25 | 0.628545 | 17.103583 |
| 26 | 0.628703 | 17.107893 |
| 27 | 0.630528 | 17.157548 |
| 28 | 0.632805 | 17.219511 |
| 29 | 0.647181 | 17.610702 |
| 30 | 0.648170 | 17.637597 |
| 31 | 0.655856 | 17.846750 |
| 32 | 0.671503 | 18.272521 |
-------------------------------------------------------------
data and checking states very carefully
2020-06-07 21:20:38 +02:00
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -305.607243 | 11.175438 | 0.818333 | -296.462010 |
| 2 | -305.560635 | 10.899090 | 0.536625 | -299.711913 |
| 3 | -28.144510 | 3.093400 | 0.730589 | -25.884507 |
| 4 | -21.603119 | 1.354820 | 0.894253 | -20.391568 |
| 5 | -17.544300 | 0.640589 | 0.916612 | -16.957128 |
| 6 | -15.997959 | 0.537709 | 0.925816 | -15.500139 |
| 7 | -13.846111 | 0.141683 | 0.935103 | -13.713622 |
| 8 | -10.256804 | -0.515769 | 0.936153 | -10.739642 |
| 9 | 0.859983 | -0.114285 | 0.995823 | 0.746175 |
| 10 | 1.092595 | -0.078062 | 0.997098 | 1.014759 |
| 11 | 1.140064 | -0.070338 | 0.997488 | 1.069902 |
| 12 | 1.621518 | -0.037890 | 0.998562 | 1.583682 |
| 13 | 2.493290 | -0.366706 | 0.985795 | 2.131793 |
| 14 | 2.512720 | -0.196219 | 0.992686 | 2.317936 |
| 15 | 2.806896 | -0.137293 | 0.995212 | 2.670260 |
| 16 | 3.220921 | -0.142028 | 0.994987 | 3.079604 |
| 17 | 3.713251 | -0.277529 | 0.990300 | 3.438414 |
| 18 | 3.897635 | -0.244328 | 0.991834 | 3.655302 |
| 19 | 4.629767 | -0.208731 | 0.992602 | 4.422580 |
| 20 | 4.634891 | -0.188192 | 0.993171 | 4.447985 |
| 21 | 4.731190 | -1.080241 | 0.961453 | 3.692589 |
| 22 | 5.083522 | -0.462253 | 0.984602 | 4.628386 |
| 23 | 6.526377 | -0.492837 | 0.983621 | 6.041612 |
| 24 | 6.535789 | -0.489198 | 0.984147 | 6.054347 |
| 25 | 6.881304 | -0.378236 | 0.986561 | 6.508151 |
| 26 | 7.955734 | -0.331465 | 0.987756 | 7.628327 |
| 27 | 8.053751 | -0.518223 | 0.983173 | 7.544248 |
| 28 | 8.509870 | -0.472935 | 0.984555 | 8.044239 |
| 29 | 8.554824 | -0.475505 | 0.983767 | 8.087038 |
| 30 | 9.004074 | -0.343284 | 0.988597 | 8.664705 |
| 31 | 9.502572 | -0.426348 | 0.985725 | 9.082310 |
| 32 | 9.511198 | -0.336410 | 0.988074 | 9.178800 |
| 33 | 9.866764 | -0.228980 | 0.991471 | 9.639737 |
| 34 | 10.361145 | -0.541603 | 0.982266 | 9.829147 |
| 35 | 10.587902 | -0.867482 | 0.968666 | 9.747602 |
| 36 | 10.920142 | -0.596853 | 0.975174 | 10.338107 |
| 37 | 10.961568 | -0.532890 | 0.979299 | 10.439709 |
| 38 | 10.967774 | -0.581936 | 0.980214 | 10.397352 |
| 39 | 11.631174 | -0.482167 | 0.982243 | 11.157569 |
| 40 | 11.816081 | -0.734719 | 0.976157 | 11.098879 |
| 41 | 12.159824 | -1.051436 | 0.969239 | 11.140731 |
| 42 | 12.202226 | -0.370065 | 0.984626 | 11.837850 |
| 43 | 12.295435 | -0.522049 | 0.982118 | 11.782722 |
| 44 | 12.474771 | -0.599122 | 0.978692 | 11.888414 |
| 45 | 12.672390 | -0.870174 | 0.963352 | 11.834106 |
| 46 | 13.963664 | -0.580573 | 0.977987 | 13.395872 |
| 47 | 14.303287 | -0.490554 | 0.965544 | 13.829635 |
| 48 | 16.176621 | -0.705766 | 0.967363 | 15.493890 |
| 49 | 16.236964 | -1.379604 | 0.948526 | 14.928375 |
| 50 | 17.021958 | -0.855608 | 0.915971 | 16.238246 |
| 51 | 17.150798 | -0.526610 | 0.946009 | 16.652620 |
| 52 | 17.213743 | -1.066156 | 0.824441 | 16.334761 |
| 53 | 18.475489 | -0.559207 | 0.951709 | 17.943287 |
| 54 | 18.931867 | -0.646281 | 0.948109 | 18.319123 |
| 55 | 19.024737 | -0.891918 | 0.950146 | 18.177284 |
| 56 | 19.792487 | -0.998324 | 0.866364 | 18.927576 |
| 57 | 19.897991 | -1.463014 | 0.842049 | 18.666062 |
| 58 | 20.817424 | -0.890077 | 0.585591 | 20.296203 |
| 59 | 22.791977 | -0.905099 | 0.851582 | 22.021211 |
| 60 | 23.457797 | -1.332943 | 0.715979 | 22.503438 |
| 61 | 23.606660 | -1.216821 | 0.712708 | 22.739423 |
| 62 | 23.731393 | -1.192010 | 0.651494 | 22.954806 |
| 63 | 24.031052 | -1.126886 | 0.850735 | 23.072370 |
| 64 | 24.285671 | -0.836513 | 0.838029 | 23.584649 |
| 65 | 24.507429 | -1.486219 | 0.706910 | 23.456806 |
| 66 | 24.612557 | -1.612861 | 0.639547 | 23.581057 |
| 67 | 24.614234 | -1.397248 | 0.633480 | 23.729106 |
| 68 | 26.035146 | -1.426821 | 0.629883 | 25.136415 |
| 69 | 26.097564 | -1.574623 | 0.483489 | 25.336251 |
| 70 | 27.016445 | -2.242484 | 0.641417 | 25.578077 |
| 71 | 27.112665 | -1.498315 | 0.596274 | 26.219258 |
| 72 | 27.425876 | -1.294380 | 0.692270 | 26.529816 |
| 73 | 27.461108 | -1.124727 | 0.563285 | 26.827566 |
| 74 | 27.632698 | -0.817591 | 0.788827 | 26.987760 |
| 75 | 29.394224 | -0.870962 | 0.613315 | 28.860050 |
| 76 | 29.557580 | -1.355337 | 0.384849 | 29.035980 |
| 77 | 29.698841 | -1.300369 | 0.522851 | 29.018942 |
| 78 | 30.409667 | -0.943413 | 0.521786 | 29.917408 |
| 79 | 30.755242 | -1.229250 | 0.600238 | 30.017399 |
| 80 | 30.799378 | -1.676551 | 0.457561 | 30.032253 |
| 81 | 31.338844 | -1.238761 | 0.453159 | 30.777488 |
| 82 | 31.628697 | -1.267654 | 0.562232 | 30.915982 |
| 83 | 33.176167 | -2.181934 | 0.434059 | 32.229079 |
| 84 | 34.245606 | -1.872892 | 0.349129 | 33.591726 |
| 85 | 34.617744 | -2.012964 | 0.397710 | 33.817168 |
| 86 | 35.274195 | -2.006684 | 0.287284 | 34.697706 |
| 87 | 36.341638 | -1.542406 | 0.286399 | 35.899895 |
| 88 | 36.649079 | -1.697003 | 0.389046 | 35.988868 |
| 89 | 36.916670 | -1.471801 | 0.442535 | 36.265347 |
| 90 | 37.620765 | -1.155377 | 0.502069 | 37.040686 |
| 91 | 37.947312 | -1.272533 | 0.367514 | 37.479639 |
| 92 | 38.243861 | -1.707220 | 0.317026 | 37.702628 |
| 93 | 39.222575 | -2.134963 | 0.365050 | 38.443207 |
| 94 | 40.011255 | -1.826921 | 0.395066 | 39.289500 |
| 95 | 40.025200 | -2.261929 | 0.368150 | 39.192471 |
| 96 | 40.330963 | -1.870270 | 0.315620 | 39.740669 |
| 97 | 40.669692 | -2.393078 | 0.358865 | 39.810900 |
| 98 | 40.968848 | -1.656259 | 0.344210 | 40.398746 |
| 99 | 42.034914 | -1.753121 | 0.358471 | 41.406470 |
| 100 | 42.600677 | -1.380178 | 0.284892 | 42.207476 |
| 101 | 43.786958 | -1.628496 | 0.381358 | 43.165919 |
| 102 | 45.425744 | -1.923075 | 0.330958 | 44.789286 |
| 103 | 46.903318 | -1.553882 | 0.281143 | 46.466455 |
| 104 | 47.050896 | -1.052332 | 0.218024 | 46.821462 |
| 105 | 47.321303 | -1.763607 | 0.268838 | 46.847178 |
| 106 | 48.572273 | -2.468381 | 0.219040 | 48.031600 |
| 107 | 49.541744 | -2.723806 | 0.175932 | 49.062539 |
| 108 | 51.931854 | -2.541252 | 0.219675 | 51.373604 |
| 109 | 52.880219 | -2.203232 | 0.139066 | 52.573824 |
| 110 | 53.173111 | -1.933646 | 0.115245 | 52.950268 |
| 111 | 53.471113 | -2.408036 | 0.151719 | 53.105769 |
| 112 | 53.692376 | -2.438676 | 0.202655 | 53.198166 |
| 113 | 54.263424 | -2.357723 | 0.131191 | 53.954112 |
| 114 | 55.521953 | -1.499153 | 0.253751 | 55.141542 |
| 115 | 56.468012 | -1.628734 | 0.130530 | 56.255412 |
| 116 | 57.684720 | -2.645626 | 0.144814 | 57.301596 |
| 117 | 58.435641 | -1.727342 | 0.174592 | 58.134061 |
| 118 | 58.702494 | -2.154665 | 0.166070 | 58.344670 |
| 119 | 59.251970 | -2.534732 | 0.122898 | 58.940458 |
| 120 | 61.175027 | -1.203992 | 0.188754 | 60.947769 |
| 121 | 62.486166 | -1.354321 | 0.206161 | 62.206958 |
| 122 | 63.155743 | -2.163974 | 0.156849 | 62.816326 |
| 123 | 64.339979 | -2.109277 | 0.120144 | 64.086562 |
| 124 | 64.682910 | -2.354793 | 0.144152 | 64.343462 |
| 125 | 65.566760 | -3.181872 | 0.093386 | 65.269616 |
| 126 | 67.074534 | -2.823286 | 0.118980 | 66.738618 |
| 127 | 70.858407 | -2.930407 | 0.166622 | 70.370138 |
| 128 | 72.490271 | -2.708767 | 0.103386 | 72.210222 |
| 129 | 78.236702 | -3.799873 | 0.077761 | 77.941221 |
| 130 | 87.081902 | -2.508122 | 0.063953 | 86.921499 |
| 131 | 88.661921 | -2.774224 | 0.109116 | 88.359209 |
| 132 | 89.515184 | -1.290267 | 0.070559 | 89.424144 |
| 133 | 92.541845 | -4.698780 | 0.068569 | 92.219655 |
| 134 | 92.638940 | -3.293256 | 0.114889 | 92.260580 |
| 135 | 92.701623 | -1.094616 | 0.114144 | 92.576679 |
| 136 | 93.215434 | -1.620266 | 0.077364 | 93.090084 |
| 137 | 93.898030 | -2.365316 | 0.064082 | 93.746456 |
| 138 | 94.092984 | -2.097211 | 0.164360 | 93.748287 |
| 139 | 95.073498 | -2.038270 | 0.117311 | 94.834385 |
| 140 | 95.778964 | -2.663809 | 0.092390 | 95.532855 |
| 141 | 98.541116 | -2.463039 | 0.123073 | 98.237982 |
| 142 | 99.906454 | -2.563504 | 0.081897 | 99.696511 |
| 143 | 100.269874 | -2.961606 | 0.113730 | 99.933049 |
| 144 | 100.672649 | -2.647900 | 0.071956 | 100.482117 |
| 145 | 101.838783 | -1.925086 | 0.089379 | 101.666720 |
| 146 | 102.075999 | -2.414145 | 0.129946 | 101.762289 |
| 147 | 102.285752 | -2.358676 | 0.089152 | 102.075471 |
| 148 | 103.468421 | -1.693569 | 0.095001 | 103.307531 |
| 149 | 105.418974 | -1.229537 | 0.126823 | 105.263041 |
| 150 | 106.394196 | -2.384445 | 0.081617 | 106.199584 |
| 151 | 106.982324 | -2.038902 | 0.080573 | 106.818044 |
| 152 | 108.327477 | -1.990381 | 0.201210 | 107.926992 |
| 153 | 108.961319 | -3.805384 | 0.087714 | 108.627535 |
| 154 | 109.340137 | -2.323121 | 0.149070 | 108.993830 |
| 155 | 111.328532 | 0.724557 | 0.041508 | 111.358607 |
| 156 | 112.589610 | -2.072784 | 0.106630 | 112.368589 |
| 157 | 112.824459 | -2.102002 | 0.101816 | 112.610442 |
| 158 | 113.191835 | -2.317645 | 0.078970 | 113.008812 |
| 159 | 114.784468 | -1.799240 | 0.066808 | 114.664265 |
| 160 | 114.933530 | -2.223633 | 0.165875 | 114.564685 |
| 161 | 116.885141 | -2.021158 | 0.090681 | 116.701861 |
| 162 | 118.030175 | -0.859047 | 0.079073 | 117.962247 |
| 163 | 119.317197 | -1.601269 | 0.104195 | 119.150352 |
| 164 | 119.360856 | -3.099152 | 0.144223 | 118.913886 |
| 165 | 119.515553 | -1.818272 | 0.139368 | 119.262144 |
| 166 | 122.768159 | -2.656135 | 0.145987 | 122.380397 |
| 167 | 127.811397 | -2.010039 | 0.221439 | 127.366295 |
| 168 | 128.069677 | -1.045257 | 0.080762 | 127.985260 |
| 169 | 129.116857 | -2.778631 | 0.072023 | 128.916731 |
| 170 | 130.946153 | -1.888814 | 0.263739 | 130.448000 |
| 171 | 131.511614 | -3.269277 | 0.083293 | 131.239306 |
| 172 | 134.405327 | -2.734599 | 0.282994 | 133.631451 |
| 173 | 134.979538 | -2.836791 | 0.077209 | 134.760513 |
| 174 | 135.453046 | -0.305170 | 0.069266 | 135.431908 |
| 175 | 135.821666 | -3.776746 | 0.074771 | 135.539274 |
| 176 | 137.271891 | -2.474083 | 0.087136 | 137.056309 |
| 177 | 138.552249 | -2.849000 | 0.131078 | 138.178807 |
| 178 | 139.668906 | -3.318846 | 0.125896 | 139.251076 |
| 179 | 141.799016 | -2.350880 | 0.209837 | 141.305715 |
| 180 | 142.846007 | -1.727676 | 0.141214 | 142.602034 |
| 181 | 143.443570 | -0.557793 | 0.068696 | 143.405252 |
| 182 | 145.045695 | -2.591963 | 0.160414 | 144.629907 |
| 183 | 145.548343 | 0.004886 | 0.047304 | 145.548575 |
| 184 | 148.861926 | -2.457142 | 0.078783 | 148.668344 |
| 185 | 149.609980 | -4.271172 | 0.049462 | 149.398720 |
| 186 | 151.957588 | -2.949146 | 0.057131 | 151.789099 |
| 187 | 153.759135 | -2.462358 | 0.099264 | 153.514712 |
| 188 | 153.886463 | -1.645746 | 0.048915 | 153.805962 |
| 189 | 157.575936 | -3.467539 | 0.112425 | 157.186096 |
| 190 | 158.126001 | -2.325879 | 0.090012 | 157.916643 |
| 191 | 164.573977 | -2.702064 | 0.066716 | 164.393707 |
| 192 | 166.961768 | -1.980428 | 0.106933 | 166.749995 |
| 193 | 174.077150 | -0.810402 | 0.142623 | 173.961568 |
| 194 | 184.100215 | -0.103392 | 0.056520 | 184.094371 |
| 195 | 188.493369 | 0.162422 | 0.049007 | 188.501329 |
| 196 | 189.781460 | -1.160767 | 0.065951 | 189.704906 |
| 197 | 192.714858 | -0.182980 | 0.111549 | 192.694447 |
| 198 | 197.874842 | -4.240526 | 0.062563 | 197.609540 |
| 199 | 207.884242 | -1.337870 | 0.290041 | 207.496204 |
| 200 | 214.905336 | 0.204471 | 0.140155 | 214.933994 |
| 201 | 218.665614 | -1.817658 | 0.114860 | 218.456838 |
| 202 | 237.316507 | -0.491354 | 0.073837 | 237.280227 |
| 203 | 237.540724 | -0.171015 | 0.161439 | 237.513115 |
| 204 | 248.154054 | -2.608892 | 0.107362 | 247.873957 |
| 205 | 271.580447 | -2.443749 | 0.268032 | 270.925443 |
| 206 | 283.672684 | -2.741029 | 0.242044 | 283.009234 |
| 207 | 297.896867 | -5.406391 | 0.157860 | 297.043416 |
| 208 | 299.949577 | -6.993984 | 0.124613 | 299.078038 |
| 209 | 791.628645 | -7.121138 | 0.500401 | 788.065219 |
| 210 | 946.436261 | -2.716417 | 0.646006 | 944.681438 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -10.739642
G0W0 LUMO energy (eV): 0.746175
G0W0 HOMO-LUMO gap (eV): 11.485816
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.5218136635
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.5218136635
Tr@RPA@G0W0 total energy = -78.5869323952
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.280930 | 7.644483 |
| 2 | 0.300609 | 8.179990 |
| 3 | 0.304692 | 8.291090 |
| 4 | 0.306990 | 8.353622 |
| 5 | 0.329853 | 8.975750 |
| 6 | 0.344897 | 9.385128 |
| 7 | 0.346093 | 9.417675 |
| 8 | 0.349523 | 9.511016 |
| 9 | 0.371644 | 10.112938 |
| 10 | 0.376579 | 10.247241 |
| 11 | 0.379544 | 10.327922 |
| 12 | 0.384568 | 10.464625 |
| 13 | 0.385574 | 10.492017 |
| 14 | 0.386625 | 10.520594 |
| 15 | 0.400896 | 10.908930 |
| 16 | 0.411499 | 11.197470 |
| 17 | 0.414386 | 11.276025 |
| 18 | 0.415100 | 11.295434 |
| 19 | 0.420279 | 11.436381 |
| 20 | 0.421891 | 11.480250 |
| 21 | 0.423479 | 11.523458 |
| 22 | 0.434138 | 11.813498 |
| 23 | 0.450033 | 12.246014 |
| 24 | 0.453408 | 12.337861 |
| 25 | 0.456953 | 12.434336 |
| 26 | 0.462976 | 12.598209 |
| 27 | 0.463625 | 12.615885 |
| 28 | 0.469721 | 12.781751 |
| 29 | 0.477933 | 13.005220 |
| 30 | 0.478106 | 13.009923 |
| 31 | 0.482614 | 13.132604 |
| 32 | 0.485713 | 13.216927 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 7.644483 eV
--------------------------------
8 -> 9 = -0.637323
8 -> 15 = -0.093058
8 -> 17 = 0.261933
8 -> 22 = -0.112198
--------------------------------
Excitation n. 2: 8.179990 eV
--------------------------------
8 -> 13 = -0.605755
8 -> 21 = 0.361596
--------------------------------
Excitation n. 3: 8.291090 eV
--------------------------------
8 -> 11 = 0.631439
8 -> 18 = -0.298109
8 -> 24 = 0.074265
--------------------------------
Excitation n. 4: 8.353622 eV
--------------------------------
8 -> 10 = -0.641579
8 -> 16 = -0.235826
8 -> 19 = 0.163510
--------------------------------
Excitation n. 5: 8.975750 eV
--------------------------------
8 -> 14 = 0.699646
--------------------------------
Excitation n. 6: 9.385128 eV
--------------------------------
8 -> 12 = 0.668168
8 -> 20 = -0.224793
--------------------------------
Excitation n. 7: 9.417675 eV
--------------------------------
8 -> 9 = -0.156487
8 -> 15 = 0.643901
8 -> 22 = 0.170973
8 -> 27 = -0.159824
--------------------------------
Excitation n. 8: 9.511016 eV
--------------------------------
7 -> 13 = -0.480743
7 -> 21 = 0.507415
7 -> 35 = -0.080537
--------------------------------
Excitation n. 9: 10.112938 eV
--------------------------------
8 -> 13 = 0.362751
8 -> 21 = 0.594406
8 -> 35 = -0.074862
--------------------------------
Excitation n. 10: 10.247241 eV
--------------------------------
8 -> 15 = 0.102102
8 -> 17 = -0.367344
8 -> 22 = -0.576279
8 -> 31 = -0.094923
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 11.485816 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 7.644483 7.616053 -0.028429 1.003543
2 8.179990 8.025200 -0.154790 1.021847
3 8.291090 8.261620 -0.029470 1.003357
4 8.353622 8.340359 -0.013263 1.001482
5 8.975750 8.945370 -0.030380 1.004244
6 9.385128 9.378470 -0.006658 1.000690
7 9.417675 9.395992 -0.021683 1.002293
8 9.511016 9.276628 -0.234388 1.021318
9 10.112938 10.032171 -0.080767 1.010714
10 10.247241 10.204767 -0.042474 1.005092
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
corrected triplets
2020-06-10 10:18:44 +02:00
| 1 | 0.181877 | 4.949137 |
| 2 | 0.274199 | 7.461342 |
| 3 | 0.302305 | 8.226150 |
| 4 | 0.303954 | 8.271008 |
| 5 | 0.313639 | 8.534545 |
| 6 | 0.325173 | 8.848416 |
| 7 | 0.342914 | 9.331166 |
| 8 | 0.344324 | 9.369535 |
| 9 | 0.354806 | 9.654763 |
| 10 | 0.355925 | 9.685226 |
| 11 | 0.373542 | 10.164595 |
| 12 | 0.375955 | 10.230246 |
| 13 | 0.376462 | 10.244065 |
| 14 | 0.382286 | 10.402529 |
| 15 | 0.382372 | 10.404881 |
| 16 | 0.399289 | 10.865197 |
| 17 | 0.401254 | 10.918677 |
| 18 | 0.402697 | 10.957949 |
| 19 | 0.412464 | 11.223724 |
| 20 | 0.414037 | 11.266508 |
| 21 | 0.421759 | 11.476645 |
| 22 | 0.432921 | 11.780382 |
| 23 | 0.434975 | 11.836260 |
| 24 | 0.438797 | 11.940267 |
| 25 | 0.443528 | 12.069002 |
| 26 | 0.453187 | 12.331845 |
| 27 | 0.455404 | 12.392182 |
| 28 | 0.465426 | 12.664875 |
| 29 | 0.465728 | 12.673097 |
| 30 | 0.465941 | 12.678914 |
| 31 | 0.467340 | 12.716969 |
| 32 | 0.479613 | 13.050928 |
data and checking states very carefully
2020-06-07 21:20:38 +02:00
-------------------------------------------------------------
--------------------------------
corrected triplets
2020-06-10 10:18:44 +02:00
Excitation n. 1: 4.949137 eV
data and checking states very carefully
2020-06-07 21:20:38 +02:00
--------------------------------
corrected triplets
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8 -> 13 = 0.429149
8 -> 21 = -0.550058
8 -> 35 = 0.134000
8 <- 21 = -0.078852
data and checking states very carefully
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--------------------------------
corrected triplets
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Excitation n. 2: 7.461342 eV
data and checking states very carefully
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--------------------------------
corrected triplets
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8 -> 9 = 0.612982
8 -> 15 = 0.117374
8 -> 17 = -0.303811
8 -> 22 = 0.091477
data and checking states very carefully
2020-06-07 21:20:38 +02:00
--------------------------------
corrected triplets
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Excitation n. 3: 8.226150 eV
data and checking states very carefully
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--------------------------------
corrected triplets
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8 -> 11 = 0.620462
8 -> 18 = -0.312583
8 -> 24 = 0.087828
8 -> 34 = -0.074479
data and checking states very carefully
2020-06-07 21:20:38 +02:00
--------------------------------
corrected triplets
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Excitation n. 4: 8.271008 eV
data and checking states very carefully
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--------------------------------
corrected triplets
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8 -> 10 = -0.628349
8 -> 16 = -0.249909
8 -> 19 = 0.179335
data and checking states very carefully
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--------------------------------
corrected triplets
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Excitation n. 5: 8.534545 eV
data and checking states very carefully
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--------------------------------
corrected triplets
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8 -> 14 = -0.691607
8 -> 29 = 0.109342
8 -> 45 = 0.093938
data and checking states very carefully
2020-06-07 21:20:38 +02:00
--------------------------------
corrected triplets
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Excitation n. 6: 8.848416 eV
data and checking states very carefully
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--------------------------------
corrected triplets
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7 -> 13 = 0.456211
7 -> 21 = -0.526536
7 -> 35 = 0.093023
data and checking states very carefully
2020-06-07 21:20:38 +02:00
--------------------------------
corrected triplets
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Excitation n. 7: 9.331166 eV
data and checking states very carefully
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--------------------------------
corrected triplets
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8 -> 9 = 0.213742
8 -> 15 = -0.627825
8 -> 17 = 0.121810
8 -> 22 = -0.085215
8 -> 27 = 0.185598
data and checking states very carefully
2020-06-07 21:20:38 +02:00
--------------------------------
corrected triplets
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Excitation n. 8: 9.369535 eV
data and checking states very carefully
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--------------------------------
corrected triplets
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8 -> 12 = -0.665320
8 -> 20 = 0.231495
data and checking states very carefully
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--------------------------------
corrected triplets
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Excitation n. 9: 9.654763 eV
data and checking states very carefully
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--------------------------------
corrected triplets
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8 -> 13 = 0.563336
8 -> 21 = 0.406724
8 -> 35 = -0.114634
data and checking states very carefully
2020-06-07 21:20:38 +02:00
--------------------------------
corrected triplets
2020-06-10 10:18:44 +02:00
Excitation n. 10: 9.685226 eV
data and checking states very carefully
2020-06-07 21:20:38 +02:00
--------------------------------
corrected triplets
2020-06-10 10:18:44 +02:00
8 -> 17 = -0.292703
8 -> 22 = -0.604576
8 -> 31 = -0.151347
8 -> 40 = 0.117911
data and checking states very carefully
2020-06-07 21:20:38 +02:00
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 11.485816 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
corrected triplets
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1 4.949137 4.489141 -0.459997 1.031772
2 7.461342 7.419935 -0.041407 1.004309
3 8.226150 8.188144 -0.038007 1.003877
4 8.271008 8.247902 -0.023106 1.002036
5 8.534545 8.484705 -0.049840 1.005457
6 8.848416 8.555211 -0.293205 1.022285
7 9.331166 9.304055 -0.027111 1.002481
8 9.369535 9.361248 -0.008287 1.000785
9 9.654763 9.617549 -0.037215 1.002537
10 9.685226 9.608077 -0.077149 1.007122
data and checking states very carefully
2020-06-07 21:20:38 +02:00
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.3681219982
corrected triplets
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Tr@BSE@G0W0 correlation energy (triplet) = -0.1059612146
Tr@BSE@G0W0 correlation energy = -0.4740832128
Tr@BSE@G0W0 total energy = -78.5392019445
data and checking states very carefully
2020-06-07 21:20:38 +02:00
-------------------------------------------------------------------------------
corrected triplets
2020-06-10 10:18:44 +02:00
Total CPU time for G0W0 = 7680.159 seconds
data and checking states very carefully
2020-06-07 21:20:38 +02:00
corrected triplets
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Total CPU time for QuAcK = 9991.022 seconds
data and checking states very carefully
2020-06-07 21:20:38 +02:00
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