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BSEdyn/Data/H2O_aVTZ.out

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******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 3
----------------------
----------------------
Number of spin-up electron 5
Number of spin-down electron 5
Total number of electron 10
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 8.0000000000
Atom coordinates: 0.0000000000 0.0000000000 -0.1320966900
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 1.4315287800 0.9797000600
Atom n. 3
Z = 1.0000000000
Atom coordinates: 0.0000000000 -1.4315287800 0.9797000600
------------------
Nuclear repulsion energy = 9.1765804668
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 14
------------------
s-type shell with K = 8
Exponents Contraction
15330.0000000000 0.0005080000
2299.0000000000 0.0039290000
522.4000000000 0.0202430000
147.3000000000 0.0791810000
47.5500000000 0.2306870000
16.7600000000 0.4331180000
6.2070000000 0.3502600000
0.6882000000 -0.0081540000
s-type shell with K = 8
Exponents Contraction
15330.0000000000 -0.0001150000
2299.0000000000 -0.0008950000
522.4000000000 -0.0046360000
147.3000000000 -0.0187240000
47.5500000000 -0.0584630000
16.7600000000 -0.1364630000
6.2070000000 -0.1757400000
0.6882000000 0.6034180000
s-type shell with K = 1
Exponents Contraction
1.7520000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2384000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0737600000 1.0000000000
p-type shell with K = 3
Exponents Contraction
34.4600000000 0.0159280000
7.7490000000 0.0997400000
2.2800000000 0.3104920000
p-type shell with K = 1
Exponents Contraction
0.7156000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2140000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0597400000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.3140000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6450000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2140000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.4280000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.5000000000 1.0000000000
------------------
Atom n. 2
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. 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
------------------
Number of shells 32
------------------
------------------
Number of basis functions 105
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 8 O 0.000000 0.000000 -0.069903
2 1 H 0.000000 0.757532 0.518435
3 1 H 0.000000 -0.757532 0.518435
-----------------------------------------------------------------------
Nuclear repulsion :
9.17657980186
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-5 S 0.0000 0.0000 -0.1321 1.53300000e+04 5.08000000e-04
2.29900000e+03 3.92900000e-03
5.22400000e+02 2.02430000e-02
1.47300000e+02 7.91810000e-02
4.75500000e+01 2.30687000e-01
1.67600000e+01 4.33118000e-01
6.20700000e+00 3.50260000e-01
6.88200000e-01 -8.15400000e-03
1.53300000e+04 -1.15000000e-04
2.29900000e+03 -8.95000000e-04
5.22400000e+02 -4.63600000e-03
1.47300000e+02 -1.87240000e-02
4.75500000e+01 -5.84630000e-02
1.67600000e+01 -1.36463000e-01
6.20700000e+00 -1.75740000e-01
6.88200000e-01 6.03418000e-01
1.75200000e+00 1.00000000e+00
2.38400000e-01 1.00000000e+00
7.37600000e-02 1.00000000e+00
-----------------------------------------------------------------------
6-17 P 0.0000 0.0000 -0.1321 3.44600000e+01 1.59280000e-02
7.74900000e+00 9.97400000e-02
2.28000000e+00 3.10492000e-01
7.15600000e-01 1.00000000e+00
2.14000000e-01 1.00000000e+00
5.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
18-35 D 0.0000 0.0000 -0.1321 2.31400000e+00 1.00000000e+00
6.45000000e-01 1.00000000e+00
2.14000000e-01 1.00000000e+00
-----------------------------------------------------------------------
36-55 F 0.0000 0.0000 -0.1321 1.42800000e+00 1.00000000e+00
5.00000000e-01 1.00000000e+00
-----------------------------------------------------------------------
56-59 S 0.0000 1.4315 0.9797 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
-----------------------------------------------------------------------
60-68 P 0.0000 1.4315 0.9797 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
69-80 D 0.0000 1.4315 0.9797 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
81-84 S 0.0000 -1.4315 0.9797 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
-----------------------------------------------------------------------
85-93 P 0.0000 -1.4315 0.9797 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
94-105D 0.0000 -1.4315 0.9797 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
528 significant shell pairs computed in 0.178980 seconds
1
2
3
4
5
8
11
14
17
23
29
35
45
55
56
57
58
59
62
65
68
74
80
81
82
83
84
87
90
93
99
Computed ERIs in 18.007437 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 12.437 seconds
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -48.1526035646 | 2.157531 | 0.040511 |
| 2 | -87.2419284630 | 1.710341 | 0.198168 |
| 3 | -77.2227915508 | 0.517662 | 0.357194 |
| 4 | -77.4326581639 | 0.253505 | 0.543002 |
| 5 | -76.2418666776 | 0.031978 | 0.554675 |
| 6 | -75.9925408125 | 0.017874 | 0.540598 |
| 7 | -76.0482862832 | 0.003469 | 0.539305 |
| 8 | -76.0606825169 | 0.000283 | 0.539365 |
| 9 | -76.0612774150 | 0.000094 | 0.539451 |
| 10 | -76.0609781667 | 0.000008 | 0.539448 |
| 11 | -76.0610067788 | 0.000001 | 0.539448 |
| 12 | -76.0610015141 | 0.000000 | 0.539448 |
| 13 | -76.0610014068 | 0.000000 | 0.539448 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -123.0168941231
Kinetic energy = 75.9726969660
Potential energy = -198.9895910892
-----------------------------------------
Two-electron energy = 37.7793122496
Coulomb energy = 46.7225073437
Exchange energy = -8.9431950941
-----------------------------------------
Electronic energy = -85.2375818736
Nuclear repulsion = 9.1765804668
Hartree-Fock energy = -76.0610014068
-----------------------------------------
HF HOMO energy (eV) = -13.883032
HF LUMO energy (eV) = 0.796106
HF HOMO-LUMO gap (eV) = 14.679138
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
1 -0.99520688 -0.01263974 0.00000000 0.00445671 0.00000000
2 0.01608091 0.85180528 0.00000000 0.31120642 0.00000000
3 -0.04915147 0.12941609 0.00000000 0.05310709 0.00000000
4 0.01621446 0.27076222 0.00000000 0.26231324 0.00000000
5 0.00338797 0.01431714 0.00000000 0.12335318 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.93601644
7 0.00000000 0.00000000 -0.75137737 0.00000000 0.00000000
8 -0.00744135 0.11876126 0.00000000 -0.82490594 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.41827346
10 0.00000000 0.00000000 -0.31082160 0.00000000 0.00000000
11 0.00592151 0.05001661 0.00000000 -0.35463815 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.29754717
13 0.00000000 0.00000000 -0.16002397 0.00000000 0.00000000
14 0.00370915 0.01330016 0.00000000 -0.22364616 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.03673015
16 0.00000000 0.00000000 -0.00279312 0.00000000 0.00000000
17 0.00019467 -0.00077282 0.00000000 -0.00731453 0.00000000
18 -0.00272223 -0.00233435 0.00000000 0.00592700 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.00550720
21 -0.00269801 0.00431046 0.00000000 -0.00019095 0.00000000
22 0.00000000 0.00000000 -0.01282002 0.00000000 0.00000000
23 -0.00270324 0.00251741 0.00000000 -0.00574385 0.00000000
24 -0.00825371 -0.00985318 0.00000000 0.01204913 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.01657070
27 -0.00785194 -0.00109914 0.00000000 0.00610713 0.00000000
28 0.00000000 0.00000000 -0.02396392 0.00000000 0.00000000
29 -0.00794469 -0.00146393 0.00000000 -0.01695700 0.00000000
30 -0.00287550 0.00048790 0.00000000 -0.00140680 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00736518
33 -0.00207136 -0.00749404 0.00000000 0.00062837 0.00000000
34 0.00000000 0.00000000 -0.00823957 0.00000000 0.00000000
35 -0.00226681 -0.00322150 0.00000000 -0.01237866 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.01407248
37 0.00000000 0.00000000 -0.00433345 0.00000000 0.00000000
38 -0.00113838 0.00003380 0.00000000 -0.00495425 0.00000000
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.01130790
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00940216
42 0.00000000 0.00000000 -0.01853351 0.00000000 0.00000000
43 -0.00116782 0.00411957 0.00000000 -0.00981365 0.00000000
44 0.00000000 0.00000000 -0.00726010 0.00000000 0.00000000
45 -0.00251371 0.00270452 0.00000000 -0.01771491 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.02254707
47 0.00000000 0.00000000 -0.00365390 0.00000000 0.00000000
48 -0.00133005 -0.00158930 0.00000000 -0.00619245 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.01429179
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.01310005
52 0.00000000 0.00000000 -0.01409076 0.00000000 0.00000000
53 -0.00087423 -0.00351201 0.00000000 -0.00795125 0.00000000
54 0.00000000 0.00000000 -0.00797579 0.00000000 0.00000000
55 -0.00267044 -0.00294569 0.00000000 -0.02044885 0.00000000
56 -0.00168328 0.37786701 -0.59746497 -0.36097001 0.00000000
57 -0.00056333 0.08583925 -0.19242428 -0.12892526 0.00000000
58 -0.00069399 0.00668091 -0.06898228 -0.09688605 0.00000000
59 -0.00018323 -0.00091833 0.00279581 -0.00280652 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.01072143
61 0.00026732 -0.01138867 0.00960199 0.00969063 0.00000000
62 0.00018239 -0.00808224 0.01287903 -0.00155322 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.02427086
64 -0.00037033 -0.01507877 0.01474675 0.02023607 0.00000000
65 -0.00032453 -0.01014165 0.02258473 -0.00430795 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.02062321
67 -0.00010205 0.00064653 -0.00081513 0.00696043 0.00000000
68 -0.00017217 0.00076178 0.00364161 -0.00727583 0.00000000
69 -0.00002501 -0.00044405 0.00189872 0.00086871 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00320888
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00243594
72 -0.00009017 0.00239870 -0.00262298 -0.00358436 0.00000000
73 0.00005907 0.00255348 -0.00556209 -0.00120195 0.00000000
74 0.00002915 0.00111397 -0.00326311 0.00151819 0.00000000
75 -0.00022102 -0.00225206 0.00405559 0.00709326 0.00000000
76 0.00000000 0.00000000 0.00000000 0.00000000 0.00331328
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00208509
78 0.00020893 -0.00045430 0.00392862 0.00322894 0.00000000
79 0.00029799 0.00072597 -0.00242290 0.00083118 0.00000000
80 -0.00005470 -0.00193515 0.00068307 0.00735988 0.00000000
81 -0.00168328 0.37786701 0.59746497 -0.36097001 0.00000000
82 -0.00056333 0.08583925 0.19242428 -0.12892526 0.00000000
83 -0.00069399 0.00668091 0.06898228 -0.09688605 0.00000000
84 -0.00018323 -0.00091833 -0.00279581 -0.00280652 0.00000000
85 0.00000000 0.00000000 0.00000000 0.00000000 -0.01072143
86 -0.00026732 0.01138867 0.00960199 -0.00969063 0.00000000
87 0.00018239 -0.00808224 -0.01287903 -0.00155322 0.00000000
88 0.00000000 0.00000000 0.00000000 0.00000000 -0.02427086
89 0.00037033 0.01507877 0.01474675 -0.02023607 0.00000000
90 -0.00032453 -0.01014165 -0.02258473 -0.00430795 0.00000000
91 0.00000000 0.00000000 0.00000000 0.00000000 -0.02062321
92 0.00010205 -0.00064653 -0.00081513 -0.00696043 0.00000000
93 -0.00017217 0.00076178 -0.00364161 -0.00727583 0.00000000
94 -0.00002501 -0.00044405 -0.00189872 0.00086871 0.00000000
95 0.00000000 0.00000000 0.00000000 0.00000000 -0.00320888
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00243594
97 -0.00009017 0.00239870 0.00262298 -0.00358436 0.00000000
98 -0.00005907 -0.00255348 -0.00556209 0.00120195 0.00000000
99 0.00002915 0.00111397 0.00326311 0.00151819 0.00000000
100 -0.00022102 -0.00225206 -0.00405559 0.00709326 0.00000000
101 0.00000000 0.00000000 0.00000000 0.00000000 -0.00331328
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00208509
103 0.00020893 -0.00045430 -0.00392862 0.00322894 0.00000000
104 -0.00029799 -0.00072597 -0.00242290 -0.00083118 0.00000000
105 -0.00005470 -0.00193515 -0.00068307 0.00735988 0.00000000
6 7 8 9 10
1 0.00507170 0.00000000 0.01648776 0.00000000 0.01524822
2 -0.08632956 0.00000000 0.01267620 0.00000000 0.27870805
3 0.01613656 0.00000000 0.03668696 0.00000000 0.12527978
4 -0.78941037 0.00000000 1.92139226 0.00000000 -1.93259293
5 -2.36659267 0.00000000 9.03625243 0.00000000 -2.68679634
6 0.00000000 0.00000000 0.00000000 -0.16867433 0.00000000
7 0.00000000 -0.07511692 0.00000000 0.00000000 0.00000000
8 -0.07071973 0.00000000 -0.20588376 0.00000000 0.11263790
9 0.00000000 0.00000000 0.00000000 -0.09455595 0.00000000
10 0.00000000 -0.08591252 0.00000000 0.00000000 0.00000000
11 -0.08984307 0.00000000 0.04569557 0.00000000 -0.07468576
12 0.00000000 0.00000000 0.00000000 -0.23206532 0.00000000
13 0.00000000 -0.43267435 0.00000000 0.00000000 0.00000000
14 -0.23641901 0.00000000 0.43791212 0.00000000 -0.59828022
15 0.00000000 0.00000000 0.00000000 1.79552344 0.00000000
16 0.00000000 -1.18815645 -0.00000000 0.00000000 0.00000000
17 -0.21220224 0.00000000 2.68636628 0.00000000 0.97112969
18 0.00342508 0.00000000 0.00798480 0.00000000 0.01111310
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 -0.00022986 0.00000000
21 0.00425488 0.00000000 -0.00122666 0.00000000 0.00853814
22 0.00000000 0.00043689 0.00000000 0.00000000 0.00000000
23 0.00359831 0.00000000 0.00012626 0.00000000 0.01176405
24 0.05848683 0.00000000 0.01058383 0.00000000 0.14197857
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.00776508 0.00000000
27 0.01785017 0.00000000 0.11638318 0.00000000 0.04359980
28 0.00000000 -0.03283184 0.00000000 0.00000000 0.00000000
29 0.02974378 0.00000000 0.07601986 0.00000000 0.07795142
30 0.11132113 0.00000000 0.05363427 0.00000000 0.20604208
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.21035208 0.00000000
33 0.07230940 0.00000000 0.22977445 0.00000000 0.05564521
34 0.00000000 -0.08634077 0.00000000 0.00000000 0.00000000
35 0.10225362 0.00000000 0.30453709 0.00000000 0.25878807
36 0.00000000 0.00000000 0.00000000 0.03367635 0.00000000
37 0.00000000 0.00079947 0.00000000 0.00000000 0.00000000
38 0.00302707 0.00000000 0.00093064 0.00000000 0.01162150
39 0.00000000 0.00000000 0.00000000 0.01009516 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.01113167 0.00000000
42 0.00000000 0.00009531 0.00000000 0.00000000 0.00000000
43 -0.00197222 0.00000000 -0.00024308 0.00000000 -0.00070542
44 0.00000000 -0.00163515 0.00000000 0.00000000 0.00000000
45 0.00413133 0.00000000 -0.00160014 0.00000000 0.01965386
46 0.00000000 0.00000000 0.00000000 0.14339650 0.00000000
47 0.00000000 0.00199726 0.00000000 0.00000000 0.00000000
48 -0.00018073 0.00000000 0.02945410 0.00000000 0.01526639
49 0.00000000 0.00000000 0.00000000 0.09878892 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.08992777 0.00000000
52 0.00000000 -0.02166196 0.00000000 0.00000000 0.00000000
53 -0.00809768 0.00000000 0.10017703 0.00000000 0.01441732
54 0.00000000 -0.00881064 0.00000000 0.00000000 0.00000000
55 -0.00236226 0.00000000 0.11187521 0.00000000 0.04618202
56 0.01038500 -0.04124011 0.07773265 0.00000000 -0.01156456
57 0.14820527 0.16712597 -0.03678539 0.00000000 0.81815622
58 0.88511422 1.57518700 -5.83547905 0.00000000 -0.49586027
59 0.85713281 3.44016991 -0.67792060 0.00000000 0.75777491
60 0.00000000 0.00000000 0.00000000 -0.00009071 0.00000000
61 0.00117785 -0.00107201 0.00710021 0.00000000 -0.00881564
62 0.00022712 0.00053313 0.00839348 0.00000000 -0.00316262
63 0.00000000 0.00000000 0.00000000 -0.08305418 0.00000000
64 -0.07533551 -0.06543365 0.26638454 0.00000000 -0.22993572
65 -0.06158046 -0.07096109 0.14886693 0.00000000 -0.20671196
66 0.00000000 0.00000000 0.00000000 -0.49445964 0.00000000
67 -0.19237093 -0.30519969 1.00803898 0.00000000 -0.64316048
68 -0.16866111 -0.33841865 0.66519707 0.00000000 -0.69626617
69 -0.00185827 -0.00520256 0.01894986 0.00000000 0.00843940
70 0.00000000 0.00000000 0.00000000 0.00373113 0.00000000
71 0.00000000 0.00000000 0.00000000 0.00211051 0.00000000
72 0.00397272 0.00083083 0.00979836 0.00000000 0.02710486
73 0.00657595 0.00462653 -0.00635239 0.00000000 0.02026168
74 0.00300050 -0.00224934 0.01197664 0.00000000 0.02040637
75 -0.03780623 -0.05319683 0.37138195 0.00000000 0.18933377
76 0.00000000 0.00000000 0.00000000 0.08820830 0.00000000
77 0.00000000 0.00000000 0.00000000 0.05987021 0.00000000
78 0.00729475 -0.03589901 0.23394649 0.00000000 0.29546157
79 0.03811299 0.04133544 -0.08242714 0.00000000 0.11588536
80 -0.01136298 -0.01632626 0.36108733 0.00000000 0.28449946
81 0.01038500 0.04124011 0.07773265 0.00000000 -0.01156456
82 0.14820527 -0.16712597 -0.03678539 0.00000000 0.81815621
83 0.88511422 -1.57518700 -5.83547905 0.00000000 -0.49586027
84 0.85713281 -3.44016991 -0.67792060 0.00000000 0.75777491
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91 -0.15597374 0.00000000 0.00000000 0.00000000 0.00000000
92 0.00000000 -0.76898980 1.56794033 0.96258500 0.39124614
93 0.00000000 0.68695464 -0.90185051 -0.91739419 -0.37526214
94 0.00000000 -0.13835893 0.23996789 -0.06606142 0.03724028
95 -0.09551888 0.00000000 0.00000000 0.00000000 0.00000000
96 0.06320843 0.00000000 0.00000000 0.00000000 0.00000000
97 0.00000000 0.14010952 0.08627006 1.11279551 -0.07248072
98 0.00000000 -0.36174363 0.07739145 -1.06150188 0.10755631
99 0.00000000 0.12564784 0.11033915 0.69186011 -0.04746556
100 0.00000000 -0.72945391 0.54100631 0.37892660 0.14433422
101 0.07087235 0.00000000 0.00000000 0.00000000 0.00000000
102 -0.05565934 0.00000000 0.00000000 0.00000000 0.00000000
103 0.00000000 -0.23880245 0.64492300 0.69084976 0.17836826
104 0.00000000 -0.25664784 0.15652390 -0.44680923 -0.05373346
105 0.00000000 -0.65885472 0.25849087 0.74109327 0.20591293
---------------------------------------
MO energies
---------------------------------------
1
1 -20.56556391
2 -1.35236325
3 -0.71622789
4 -0.58478784
5 -0.51019203
6 0.02925636
7 0.04763820
8 0.12755400
9 0.15472663
10 0.16970681
11 0.18100660
12 0.21344262
13 0.24114349
14 0.26529542
15 0.28174334
16 0.29311488
17 0.36534269
18 0.41151661
19 0.46180732
20 0.51873876
21 0.55018555
22 0.67351085
23 0.69884705
24 0.71204782
25 0.72260671
26 0.75966940
27 0.77415868
28 0.79157399
29 0.86180193
30 0.92259588
31 0.92747735
32 0.93471908
33 1.00160825
34 1.00253979
35 1.03877440
36 1.07835196
37 1.10918659
38 1.15850233
39 1.17652190
40 1.19500868
41 1.25374276
42 1.25486352
43 1.51103333
44 1.56367977
45 1.57672097
46 1.72217357
47 1.81874241
48 1.82653236
49 2.05569430
50 2.06764077
51 2.26489181
52 2.28893994
53 2.31643095
54 2.41674153
55 2.42117938
56 2.47163033
57 2.62057180
58 2.62444483
59 2.77899634
60 2.79606400
61 2.80811906
62 2.88520915
63 3.02532983
64 3.08862420
65 3.92404104
66 3.95658346
67 4.01858168
68 4.14970557
69 4.17757146
70 4.25110885
71 4.28830323
72 4.37832673
73 4.38863613
74 4.42218420
75 4.57383893
76 5.00161063
77 5.04347044
78 5.07276200
79 5.15405717
80 5.18649103
81 5.48224305
82 5.63514762
83 5.73948388
84 5.99294058
85 6.10623898
86 6.20740343
87 6.71074879
88 6.85409801
89 6.86694404
90 7.10119511
91 7.13497520
92 7.29501544
93 7.31544246
94 7.35596840
95 7.44957129
96 7.52130878
97 8.03927526
98 8.71997588
99 8.87111439
100 9.65911042
101 13.54190998
102 14.88948906
103 15.49612651
104 16.81463908
105 17.63154348
Total CPU time for RHF = 2.910 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 50.267 seconds
************************************************
| One-shot G0W0 calculation |
************************************************
*** Quasiparticle energies obtained by linearization ***
-------------------------------------------------------------
| RPA@G0W0 calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.541906 | 14.746013 |
| 2 | 0.558252 | 15.190821 |
| 3 | 0.616909 | 16.786951 |
| 4 | 0.632934 | 17.223013 |
| 5 | 0.640375 | 17.425488 |
| 6 | 0.678819 | 18.471605 |
| 7 | 0.687420 | 18.705638 |
| 8 | 0.693328 | 18.866412 |
| 9 | 0.723625 | 19.690826 |
| 10 | 0.726146 | 19.759443 |
| 11 | 0.741929 | 20.188921 |
| 12 | 0.748081 | 20.356330 |
| 13 | 0.753398 | 20.501004 |
| 14 | 0.763582 | 20.778132 |
| 15 | 0.766180 | 20.848816 |
| 16 | 0.768144 | 20.902268 |
| 17 | 0.780247 | 21.231607 |
| 18 | 0.799323 | 21.750675 |
| 19 | 0.807564 | 21.974932 |
| 20 | 0.815823 | 22.199682 |
| 21 | 0.830663 | 22.603489 |
| 22 | 0.846682 | 23.039388 |
| 23 | 0.851119 | 23.160120 |
| 24 | 0.872608 | 23.744877 |
| 25 | 0.875982 | 23.836675 |
| 26 | 0.877779 | 23.885579 |
| 27 | 0.884218 | 24.060795 |
| 28 | 0.898436 | 24.447699 |
| 29 | 0.908290 | 24.715823 |
| 30 | 0.932975 | 25.387545 |
| 31 | 0.944680 | 25.706054 |
| 32 | 0.951208 | 25.883679 |
-------------------------------------------------------------
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -559.617498 | 16.737056 | 0.753886 | -546.999663 |
| 2 | -36.799678 | 3.999933 | 0.513973 | -34.743821 |
| 3 | -19.489554 | 0.381268 | 0.938159 | -19.131864 |
| 4 | -15.912888 | 0.856482 | 0.929834 | -15.116502 |
| 5 | -13.883032 | 1.063313 | 0.927254 | -12.897071 |
| 6 | 0.796106 | -0.116941 | 0.996639 | 0.679558 |
| 7 | 1.296301 | -0.045976 | 0.998578 | 1.250391 |
| 8 | 3.470921 | -0.160021 | 0.994787 | 3.311734 |
| 9 | 4.210326 | -0.138836 | 0.994734 | 4.072221 |
| 10 | 4.617958 | -0.312010 | 0.991615 | 4.308564 |
| 11 | 4.925440 | -0.185618 | 0.994468 | 4.740850 |
| 12 | 5.808070 | -0.263649 | 0.992155 | 5.546489 |
| 13 | 6.561849 | -0.222060 | 0.994127 | 6.341093 |
| 14 | 7.219056 | -0.210761 | 0.994383 | 7.009479 |
| 15 | 7.666627 | -0.232282 | 0.992814 | 7.436014 |
| 16 | 7.976062 | -0.244726 | 0.992485 | 7.733175 |
| 17 | 9.941481 | -0.150548 | 0.995809 | 9.791564 |
| 18 | 11.197937 | -0.527474 | 0.985645 | 10.678035 |
| 19 | 12.566417 | -0.586053 | 0.983410 | 11.990087 |
| 20 | 14.115601 | -0.733621 | 0.980587 | 13.396222 |
| 21 | 14.971311 | -0.723238 | 0.980495 | 14.262180 |
| 22 | 18.327164 | -0.616629 | 0.977948 | 17.724133 |
| 23 | 19.016597 | -0.615449 | 0.975808 | 18.416037 |
| 24 | 19.375808 | -0.728787 | 0.975874 | 18.664604 |
| 25 | 19.663130 | -0.673116 | 0.976195 | 19.006037 |
| 26 | 20.671657 | -0.581667 | 0.968533 | 20.108293 |
| 27 | 21.065931 | -0.928767 | 0.938204 | 20.194558 |
| 28 | 21.539825 | -0.949951 | 0.942577 | 20.644423 |
| 29 | 23.450825 | -0.618026 | 0.915462 | 22.885046 |
| 30 | 25.105113 | -0.695077 | 0.875060 | 24.496879 |
| 31 | 25.237944 | -0.727279 | 0.897842 | 24.584963 |
| 32 | 25.435002 | -0.561658 | 0.811391 | 24.979278 |
| 33 | 27.255149 | -0.667840 | 0.870679 | 26.673675 |
| 34 | 27.280497 | -1.285315 | 0.721016 | 26.353764 |
| 35 | 28.266491 | -1.502661 | 0.771761 | 27.106796 |
| 36 | 29.343451 | -0.577272 | 0.819800 | 28.870204 |
| 37 | 30.182505 | -0.663308 | 0.781070 | 29.664415 |
| 38 | 31.524454 | -0.897182 | 0.804053 | 30.803072 |
| 39 | 32.014792 | -0.450029 | 0.732540 | 31.685127 |
| 40 | 32.517843 | -1.325153 | 0.802496 | 31.454413 |
| 41 | 34.116078 | -0.727569 | 0.738197 | 33.578988 |
| 42 | 34.146576 | -0.720258 | 0.807052 | 33.565290 |
| 43 | 41.117311 | -1.228975 | 0.412458 | 40.610410 |
| 44 | 42.549894 | -1.357864 | 0.527772 | 41.833251 |
| 45 | 42.904763 | -1.391743 | 0.492856 | 42.218834 |
| 46 | 46.862730 | -1.169680 | 0.331517 | 46.474961 |
| 47 | 49.490502 | -2.511526 | 0.210340 | 48.962229 |
| 48 | 49.702477 | -1.674118 | 0.366264 | 49.089308 |
| 49 | 55.938291 | -3.251601 | 0.224696 | 55.207670 |
| 50 | 56.263371 | -2.786109 | 0.334366 | 55.331792 |
| 51 | 61.630845 | -3.236588 | 0.280237 | 60.723833 |
| 52 | 62.285228 | -1.630038 | 0.231862 | 61.907284 |
| 53 | 63.033297 | -2.489914 | 0.215816 | 62.495934 |
| 54 | 65.762887 | -1.789897 | 0.278424 | 65.264537 |
| 55 | 65.883647 | -0.707224 | 0.174891 | 65.759960 |
| 56 | 67.256487 | -3.166626 | 0.175003 | 66.702317 |
| 57 | 71.309391 | -1.826880 | 0.291816 | 70.776278 |
| 58 | 71.414781 | -1.741386 | 0.233115 | 71.008838 |
| 59 | 75.620342 | -1.446538 | 0.123475 | 75.441731 |
| 60 | 76.084777 | -1.990372 | 0.308461 | 75.470825 |
| 61 | 76.412812 | -1.867480 | 0.283625 | 75.883148 |
| 62 | 78.510540 | -1.738273 | 0.282254 | 78.019906 |
| 63 | 82.323418 | -2.643794 | 0.171972 | 81.868760 |
| 64 | 84.045745 | -2.151012 | 0.148909 | 83.725440 |
| 65 | 106.778595 | 0.114034 | 0.095381 | 106.789472 |
| 66 | 107.664120 | -0.252406 | 0.094393 | 107.640294 |
| 67 | 109.351177 | -1.477744 | 0.165558 | 109.106526 |
| 68 | 112.919240 | -2.262290 | 0.119961 | 112.647854 |
| 69 | 113.677509 | -1.105113 | 0.140328 | 113.522431 |
| 70 | 115.678564 | -1.411262 | 0.253590 | 115.320682 |
| 71 | 116.690675 | -1.845557 | 0.224683 | 116.276009 |
| 72 | 119.140339 | -2.843839 | 0.136613 | 118.751832 |
| 73 | 119.420872 | -2.212638 | 0.157430 | 119.072536 |
| 74 | 120.333761 | -1.318948 | 0.362802 | 119.855244 |
| 75 | 124.460497 | -2.392848 | 0.202226 | 123.976601 |
| 76 | 136.100758 | -1.969195 | 0.076543 | 135.950029 |
| 77 | 137.239821 | 0.045608 | 0.117031 | 137.245159 |
| 78 | 138.036885 | -1.159885 | 0.112415 | 137.906496 |
| 79 | 140.249039 | -2.543370 | 0.076676 | 140.054023 |
| 80 | 141.131609 | -2.365441 | 0.165184 | 140.740877 |
| 81 | 149.179432 | -2.169625 | 0.176815 | 148.795809 |
| 82 | 153.340177 | -2.100796 | 0.164139 | 152.995354 |
| 83 | 156.179311 | -5.161181 | 0.088120 | 155.724510 |
| 84 | 163.076220 | -5.240707 | 0.041275 | 162.859911 |
| 85 | 166.159226 | -4.335198 | 0.125313 | 165.615971 |
| 86 | 168.912051 | -2.217654 | 0.234362 | 168.392317 |
| 87 | 182.608776 | -1.298258 | 0.181799 | 182.372753 |
| 88 | 186.509507 | -0.450206 | 0.241863 | 186.400619 |
| 89 | 186.859065 | -4.411801 | 0.076099 | 186.523332 |
| 90 | 193.233361 | -0.915989 | 0.138714 | 193.106301 |
| 91 | 194.152564 | -0.914288 | 0.100017 | 194.061120 |
| 92 | 198.507481 | -4.421833 | 0.349814 | 196.960661 |
| 93 | 199.063329 | -2.675774 | 0.094480 | 198.810522 |
| 94 | 200.166096 | -3.791321 | 0.266565 | 199.155463 |
| 95 | 202.713160 | -2.036982 | 0.075480 | 202.559409 |
| 96 | 204.665237 | -4.032164 | 0.142255 | 204.091639 |
| 97 | 218.759823 | -3.445102 | 0.097560 | 218.423718 |
| 98 | 237.282630 | -5.827694 | 0.056521 | 236.953244 |
| 99 | 241.395318 | -1.605410 | 0.047120 | 241.319671 |
| 100 | 262.837782 | -2.230133 | 0.072578 | 262.675924 |
| 101 | 368.494140 | -1.301849 | 0.340521 | 368.050833 |
| 102 | 405.163635 | -1.774712 | 0.475702 | 404.319401 |
| 103 | 421.671080 | -3.621222 | 0.403884 | 420.208527 |
| 104 | 457.549635 | -0.977540 | 0.397515 | 457.161048 |
| 105 | 479.778736 | -6.464583 | 0.367857 | 477.400694 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -12.897071
G0W0 LUMO energy (eV): 0.679558
G0W0 HOMO-LUMO gap (eV): 13.576629
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.3564039189
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.3564039189
Tr@RPA@G0W0 total energy = -76.4174053258
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.297418 | 8.093152 |
| 2 | 0.359951 | 9.794779 |
| 3 | 0.383021 | 10.422526 |
| 4 | 0.403417 | 10.977524 |
| 5 | 0.426941 | 11.617669 |
| 6 | 0.429829 | 11.696253 |
| 7 | 0.443146 | 12.058620 |
| 8 | 0.444108 | 12.084803 |
| 9 | 0.470861 | 12.812789 |
| 10 | 0.484228 | 13.176504 |
| 11 | 0.494062 | 13.444098 |
| 12 | 0.495016 | 13.470060 |
| 13 | 0.507332 | 13.805196 |
| 14 | 0.512027 | 13.932955 |
| 15 | 0.523784 | 14.252893 |
| 16 | 0.526000 | 14.313200 |
| 17 | 0.534607 | 14.547409 |
| 18 | 0.537555 | 14.627628 |
| 19 | 0.551190 | 14.998643 |
| 20 | 0.567055 | 15.430359 |
| 21 | 0.589427 | 16.039135 |
| 22 | 0.595722 | 16.210410 |
| 23 | 0.614632 | 16.724986 |
| 24 | 0.616660 | 16.780163 |
| 25 | 0.633025 | 17.225494 |
| 26 | 0.634183 | 17.257012 |
| 27 | 0.634786 | 17.273420 |
| 28 | 0.641619 | 17.459350 |
| 29 | 0.657330 | 17.886861 |
| 30 | 0.662056 | 18.015467 |
| 31 | 0.686348 | 18.676488 |
| 32 | 0.704137 | 19.160534 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 8.093152 eV
--------------------------------
5 -> 6 = -0.598271
5 -> 8 = -0.219268
5 -> 10 = 0.285363
5 -> 18 = -0.103748
--------------------------------
Excitation n. 2: 9.794779 eV
--------------------------------
5 -> 7 = -0.600967
5 -> 11 = -0.294765
5 -> 12 = -0.196197
5 -> 19 = 0.102253
--------------------------------
Excitation n. 3: 10.422526 eV
--------------------------------
4 -> 6 = 0.597453
4 -> 8 = 0.179670
4 -> 10 = -0.285889
4 -> 18 = 0.085214
5 -> 9 = -0.132100
--------------------------------
Excitation n. 4: 10.977524 eV
--------------------------------
5 -> 6 = -0.181484
5 -> 8 = 0.637076
5 -> 10 = 0.149753
5 -> 15 = 0.158193
5 -> 18 = 0.103349
--------------------------------
Excitation n. 5: 11.617669 eV
--------------------------------
4 -> 6 = 0.142911
4 -> 8 = -0.071195
4 -> 10 = -0.075222
5 -> 9 = 0.670954
5 -> 16 = 0.101583
--------------------------------
Excitation n. 6: 11.696253 eV
--------------------------------
5 -> 6 = -0.323131
5 -> 10 = -0.597671
5 -> 13 = 0.117341
5 -> 18 = 0.114508
5 -> 21 = -0.096186
--------------------------------
Excitation n. 7: 12.058620 eV
--------------------------------
5 -> 7 = 0.286213
5 -> 11 = -0.113337
5 -> 12 = -0.598542
5 -> 19 = 0.122555
5 -> 20 = -0.172855
--------------------------------
Excitation n. 8: 12.084803 eV
--------------------------------
4 -> 7 = -0.613699
4 -> 11 = -0.294249
4 -> 12 = -0.160269
4 -> 19 = 0.088630
--------------------------------
Excitation n. 9: 12.812789 eV
--------------------------------
5 -> 7 = -0.238208
5 -> 11 = 0.605988
5 -> 12 = -0.234802
5 -> 19 = -0.117201
--------------------------------
Excitation n. 10: 13.176504 eV
--------------------------------
4 -> 9 = 0.106369
5 -> 10 = 0.112649
5 -> 13 = 0.677563
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 13.576629 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 8.093152 8.006007 -0.087144 1.006915
2 9.794779 9.724323 -0.070456 1.005305
3 10.422526 10.351060 -0.071466 1.005776
4 10.977524 10.916437 -0.061087 1.005988
5 11.617669 11.567502 -0.050167 1.005701
6 11.696253 11.634996 -0.061257 1.004529
7 12.058620 11.949855 -0.108765 1.007495
8 12.084803 12.034126 -0.050677 1.004017
9 12.812789 12.774685 -0.038105 1.003622
10 13.176504 13.143674 -0.032830 1.002825
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.280054 | 7.620645 |
| 2 | 0.353057 | 9.607174 |
| 3 | 0.360193 | 9.801363 |
| 4 | 0.393340 | 10.703319 |
| 5 | 0.398384 | 10.840576 |
| 6 | 0.419957 | 11.427614 |
| 7 | 0.430498 | 11.714440 |
| 8 | 0.435263 | 11.844114 |
| 9 | 0.468671 | 12.753182 |
| 10 | 0.469975 | 12.788660 |
| 11 | 0.478002 | 13.007093 |
| 12 | 0.487415 | 13.263238 |
| 13 | 0.488866 | 13.302713 |
| 14 | 0.500061 | 13.607341 |
| 15 | 0.501287 | 13.640710 |
| 16 | 0.513303 | 13.967673 |
| 17 | 0.515688 | 14.032596 |
| 18 | 0.518456 | 14.107907 |
| 19 | 0.547997 | 14.911751 |
| 20 | 0.554628 | 15.092205 |
| 21 | 0.566278 | 15.409220 |
| 22 | 0.586850 | 15.969008 |
| 23 | 0.596825 | 16.240423 |
| 24 | 0.603734 | 16.428427 |
| 25 | 0.622504 | 16.939207 |
| 26 | 0.629033 | 17.116852 |
| 27 | 0.633524 | 17.239056 |
| 28 | 0.635961 | 17.305392 |
| 29 | 0.638365 | 17.370787 |
| 30 | 0.646478 | 17.591559 |
| 31 | 0.647447 | 17.617937 |
| 32 | 0.693545 | 18.872307 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 7.620645 eV
--------------------------------
5 -> 6 = 0.563478
5 -> 8 = 0.229893
5 -> 10 = -0.324143
5 -> 18 = 0.138290
--------------------------------
Excitation n. 2: 9.607174 eV
--------------------------------
5 -> 7 = 0.569916
5 -> 11 = 0.313468
5 -> 12 = 0.230914
5 -> 19 = -0.130298
5 -> 20 = 0.071466
--------------------------------
Excitation n. 3: 9.801363 eV
--------------------------------
4 -> 6 = 0.554684
4 -> 8 = 0.235838
4 -> 10 = -0.326773
4 -> 18 = 0.139560
--------------------------------
Excitation n. 4: 10.703319 eV
--------------------------------
5 -> 9 = -0.670127
5 -> 16 = -0.184901
5 -> 28 = 0.088102
--------------------------------
Excitation n. 5: 10.840576 eV
--------------------------------
5 -> 6 = 0.190057
5 -> 8 = -0.623709
5 -> 10 = -0.156606
5 -> 15 = -0.178564
5 -> 18 = -0.111661
--------------------------------
Excitation n. 6: 11.427614 eV
--------------------------------
5 -> 6 = 0.371880
5 -> 10 = 0.560932
5 -> 13 = -0.119083
5 -> 18 = -0.127598
5 -> 21 = 0.119343
--------------------------------
Excitation n. 7: 11.714440 eV
--------------------------------
3 -> 6 = -0.084859
4 -> 7 = -0.534270
4 -> 11 = -0.307125
4 -> 12 = -0.267065
4 -> 19 = 0.138451
4 -> 20 = -0.099913
--------------------------------
Excitation n. 8: 11.844114 eV
--------------------------------
5 -> 7 = 0.344390
5 -> 11 = -0.111055
5 -> 12 = -0.559187
5 -> 19 = 0.137294
5 -> 20 = -0.185704
--------------------------------
Excitation n. 9: 12.753182 eV
--------------------------------
5 -> 7 = -0.237462
5 -> 11 = 0.589542
5 -> 12 = -0.269419
5 -> 19 = -0.119687
--------------------------------
Excitation n. 10: 12.788660 eV
--------------------------------
4 -> 6 = 0.188229
4 -> 8 = -0.603791
4 -> 10 = -0.189179
4 -> 15 = -0.191529
4 -> 18 = -0.118349
4 -> 27 = -0.071089
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 13.576629 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 7.620645 7.476898 -0.143747 1.008999
2 9.607174 9.498907 -0.108266 1.007015
3 9.801363 9.663960 -0.137403 1.008128
4 10.703319 10.584638 -0.118680 1.008510
5 10.840576 10.764459 -0.076117 1.006565
6 11.427614 11.350351 -0.077263 1.004305
7 11.714440 11.578566 -0.135874 1.007981
8 11.844114 11.718511 -0.125603 1.007577
9 12.753182 12.712782 -0.040400 1.003576
10 12.788660 12.688868 -0.099792 1.007620
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Tr@BSE@G0W0 correlation energy (singlet) = -0.2663604418
Tr@BSE@G0W0 correlation energy (triplet) = -0.0664307498
Tr@BSE@G0W0 correlation energy = -0.3327911915
Tr@BSE@G0W0 total energy = -76.3937925984
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 91.856 seconds
Total CPU time for QuAcK = 159.595 seconds
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