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BSEdyn/Data/diacetylene_aVDZ.out

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2020-06-10 13:25:04 +02:00
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 6
----------------------
----------------------
Number of spin-up electron 13
Number of spin-down electron 13
Total number of electron 26
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 6.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.2944770000
Atom n. 2
Z = 6.0000000000
Atom coordinates: 0.0000000000 0.0000000000 -1.2944770000
Atom n. 3
Z = 6.0000000000
Atom coordinates: 0.0000000000 0.0000000000 3.5844842900
Atom n. 4
Z = 6.0000000000
Atom coordinates: 0.0000000000 0.0000000000 -3.5844842900
Atom n. 5
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 5.5894300300
Atom n. 6
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 -5.5894300300
------------------
Nuclear repulsion energy = 77.0449436965
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 9
------------------
s-type shell with K = 8
Exponents Contraction
6665.0000000000 0.0006920000
1000.0000000000 0.0053290000
228.0000000000 0.0270770000
64.7100000000 0.1017180000
21.0600000000 0.2747400000
7.4950000000 0.4485640000
2.7970000000 0.2850740000
0.5215000000 0.0152040000
s-type shell with K = 8
Exponents Contraction
6665.0000000000 -0.0001460000
1000.0000000000 -0.0011540000
228.0000000000 -0.0057250000
64.7100000000 -0.0233120000
21.0600000000 -0.0639550000
7.4950000000 -0.1499810000
2.7970000000 -0.1272620000
0.5215000000 0.5445290000
s-type shell with K = 1
Exponents Contraction
0.1596000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0469000000 1.0000000000
p-type shell with K = 3
Exponents Contraction
9.4390000000 0.0381090000
2.0020000000 0.2094800000
0.5456000000 0.5085570000
p-type shell with K = 1
Exponents Contraction
0.1517000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0404100000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.5500000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1510000000 1.0000000000
------------------
Atom n. 2
number of shells 9
------------------
s-type shell with K = 8
Exponents Contraction
6665.0000000000 0.0006920000
1000.0000000000 0.0053290000
228.0000000000 0.0270770000
64.7100000000 0.1017180000
21.0600000000 0.2747400000
7.4950000000 0.4485640000
2.7970000000 0.2850740000
0.5215000000 0.0152040000
s-type shell with K = 8
Exponents Contraction
6665.0000000000 -0.0001460000
1000.0000000000 -0.0011540000
228.0000000000 -0.0057250000
64.7100000000 -0.0233120000
21.0600000000 -0.0639550000
7.4950000000 -0.1499810000
2.7970000000 -0.1272620000
0.5215000000 0.5445290000
s-type shell with K = 1
Exponents Contraction
0.1596000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0469000000 1.0000000000
p-type shell with K = 3
Exponents Contraction
9.4390000000 0.0381090000
2.0020000000 0.2094800000
0.5456000000 0.5085570000
p-type shell with K = 1
Exponents Contraction
0.1517000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0404100000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.5500000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1510000000 1.0000000000
------------------
Atom n. 3
number of shells 9
------------------
s-type shell with K = 8
Exponents Contraction
6665.0000000000 0.0006920000
1000.0000000000 0.0053290000
228.0000000000 0.0270770000
64.7100000000 0.1017180000
21.0600000000 0.2747400000
7.4950000000 0.4485640000
2.7970000000 0.2850740000
0.5215000000 0.0152040000
s-type shell with K = 8
Exponents Contraction
6665.0000000000 -0.0001460000
1000.0000000000 -0.0011540000
228.0000000000 -0.0057250000
64.7100000000 -0.0233120000
21.0600000000 -0.0639550000
7.4950000000 -0.1499810000
2.7970000000 -0.1272620000
0.5215000000 0.5445290000
s-type shell with K = 1
Exponents Contraction
0.1596000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0469000000 1.0000000000
p-type shell with K = 3
Exponents Contraction
9.4390000000 0.0381090000
2.0020000000 0.2094800000
0.5456000000 0.5085570000
p-type shell with K = 1
Exponents Contraction
0.1517000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0404100000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.5500000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1510000000 1.0000000000
------------------
Atom n. 4
number of shells 9
------------------
s-type shell with K = 8
Exponents Contraction
6665.0000000000 0.0006920000
1000.0000000000 0.0053290000
228.0000000000 0.0270770000
64.7100000000 0.1017180000
21.0600000000 0.2747400000
7.4950000000 0.4485640000
2.7970000000 0.2850740000
0.5215000000 0.0152040000
s-type shell with K = 8
Exponents Contraction
6665.0000000000 -0.0001460000
1000.0000000000 -0.0011540000
228.0000000000 -0.0057250000
64.7100000000 -0.0233120000
21.0600000000 -0.0639550000
7.4950000000 -0.1499810000
2.7970000000 -0.1272620000
0.5215000000 0.5445290000
s-type shell with K = 1
Exponents Contraction
0.1596000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0469000000 1.0000000000
p-type shell with K = 3
Exponents Contraction
9.4390000000 0.0381090000
2.0020000000 0.2094800000
0.5456000000 0.5085570000
p-type shell with K = 1
Exponents Contraction
0.1517000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0404100000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.5500000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1510000000 1.0000000000
------------------
Atom n. 5
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Atom n. 6
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Number of shells 46
------------------
------------------
Number of basis functions 118
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 6 C 0.000000 0.000000 0.685008
2 6 C 0.000000 0.000000 -0.685008
3 6 C 0.000000 0.000000 1.896828
4 6 C 0.000000 0.000000 -1.896828
5 1 H 0.000000 0.000000 2.957799
6 1 H 0.000000 0.000000 -2.957799
-----------------------------------------------------------------------
Nuclear repulsion :
77.0449381146
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-4 S 0.0000 0.0000 1.2945 6.66500000e+03 6.92000000e-04
1.00000000e+03 5.32900000e-03
2.28000000e+02 2.70770000e-02
6.47100000e+01 1.01718000e-01
2.10600000e+01 2.74740000e-01
7.49500000e+00 4.48564000e-01
2.79700000e+00 2.85074000e-01
5.21500000e-01 1.52040000e-02
6.66500000e+03 -1.46000000e-04
1.00000000e+03 -1.15400000e-03
2.28000000e+02 -5.72500000e-03
6.47100000e+01 -2.33120000e-02
2.10600000e+01 -6.39550000e-02
7.49500000e+00 -1.49981000e-01
2.79700000e+00 -1.27262000e-01
5.21500000e-01 5.44529000e-01
1.59600000e-01 1.00000000e+00
4.69000000e-02 1.00000000e+00
-----------------------------------------------------------------------
5-13 P 0.0000 0.0000 1.2945 9.43900000e+00 3.81090000e-02
2.00200000e+00 2.09480000e-01
5.45600000e-01 5.08557000e-01
1.51700000e-01 1.00000000e+00
4.04100000e-02 1.00000000e+00
-----------------------------------------------------------------------
14-25 D 0.0000 0.0000 1.2945 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
26-29 S 0.0000 0.0000 -1.2945 6.66500000e+03 6.92000000e-04
1.00000000e+03 5.32900000e-03
2.28000000e+02 2.70770000e-02
6.47100000e+01 1.01718000e-01
2.10600000e+01 2.74740000e-01
7.49500000e+00 4.48564000e-01
2.79700000e+00 2.85074000e-01
5.21500000e-01 1.52040000e-02
6.66500000e+03 -1.46000000e-04
1.00000000e+03 -1.15400000e-03
2.28000000e+02 -5.72500000e-03
6.47100000e+01 -2.33120000e-02
2.10600000e+01 -6.39550000e-02
7.49500000e+00 -1.49981000e-01
2.79700000e+00 -1.27262000e-01
5.21500000e-01 5.44529000e-01
1.59600000e-01 1.00000000e+00
4.69000000e-02 1.00000000e+00
-----------------------------------------------------------------------
30-38 P 0.0000 0.0000 -1.2945 9.43900000e+00 3.81090000e-02
2.00200000e+00 2.09480000e-01
5.45600000e-01 5.08557000e-01
1.51700000e-01 1.00000000e+00
4.04100000e-02 1.00000000e+00
-----------------------------------------------------------------------
39-50 D 0.0000 0.0000 -1.2945 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
51-54 S 0.0000 0.0000 3.5845 6.66500000e+03 6.92000000e-04
1.00000000e+03 5.32900000e-03
2.28000000e+02 2.70770000e-02
6.47100000e+01 1.01718000e-01
2.10600000e+01 2.74740000e-01
7.49500000e+00 4.48564000e-01
2.79700000e+00 2.85074000e-01
5.21500000e-01 1.52040000e-02
6.66500000e+03 -1.46000000e-04
1.00000000e+03 -1.15400000e-03
2.28000000e+02 -5.72500000e-03
6.47100000e+01 -2.33120000e-02
2.10600000e+01 -6.39550000e-02
7.49500000e+00 -1.49981000e-01
2.79700000e+00 -1.27262000e-01
5.21500000e-01 5.44529000e-01
1.59600000e-01 1.00000000e+00
4.69000000e-02 1.00000000e+00
-----------------------------------------------------------------------
55-63 P 0.0000 0.0000 3.5845 9.43900000e+00 3.81090000e-02
2.00200000e+00 2.09480000e-01
5.45600000e-01 5.08557000e-01
1.51700000e-01 1.00000000e+00
4.04100000e-02 1.00000000e+00
-----------------------------------------------------------------------
64-75 D 0.0000 0.0000 3.5845 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
76-79 S 0.0000 0.0000 -3.5845 6.66500000e+03 6.92000000e-04
1.00000000e+03 5.32900000e-03
2.28000000e+02 2.70770000e-02
6.47100000e+01 1.01718000e-01
2.10600000e+01 2.74740000e-01
7.49500000e+00 4.48564000e-01
2.79700000e+00 2.85074000e-01
5.21500000e-01 1.52040000e-02
6.66500000e+03 -1.46000000e-04
1.00000000e+03 -1.15400000e-03
2.28000000e+02 -5.72500000e-03
6.47100000e+01 -2.33120000e-02
2.10600000e+01 -6.39550000e-02
7.49500000e+00 -1.49981000e-01
2.79700000e+00 -1.27262000e-01
5.21500000e-01 5.44529000e-01
1.59600000e-01 1.00000000e+00
4.69000000e-02 1.00000000e+00
-----------------------------------------------------------------------
80-88 P 0.0000 0.0000 -3.5845 9.43900000e+00 3.81090000e-02
2.00200000e+00 2.09480000e-01
5.45600000e-01 5.08557000e-01
1.51700000e-01 1.00000000e+00
4.04100000e-02 1.00000000e+00
-----------------------------------------------------------------------
89-100D 0.0000 0.0000 -3.5845 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
101-103S 0.0000 0.0000 5.5894 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
104-109P 0.0000 0.0000 5.5894 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
110-112S 0.0000 0.0000 -5.5894 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
113-118P 0.0000 0.0000 -5.5894 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
1052 significant shell pairs computed in 0.109164 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
50
51
52
53
54
57
60
63
69
75
76
77
78
79
82
85
88
94
100
101
102
103
106
109
110
111
112
115
Computed ERIs in 27.823730 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 9.442 seconds
Eigenvalue 1 is very small in Lowdin orthogonalization = 1.3508533088692473E-008
Eigenvalue 2 is very small in Lowdin orthogonalization = 8.4439218254170106E-008
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -114.1508046300 | 0.652762 | 0.007729 |
| 2 | -148.3238953076 | 1.237243 | 0.008382 |
| 3 | -138.4882155437 | 1.051508 | 0.025504 |
| 4 | -143.6912130181 | 1.002164 | 0.025425 |
| 5 | -142.2550944722 | 1.043884 | 0.025436 |
| 6 | -178.9387370015 | 1.042398 | 0.024524 |
| 7 | -139.7321122682 | 1.059586 | 0.306783 |
| 8 | -152.0337717491 | 0.199221 | 0.403267 |
| 9 | -152.2998759600 | 0.076045 | 0.417277 |
| 10 | -152.2189406116 | 0.043764 | 0.401925 |
| 11 | -152.4911631522 | 0.006036 | 0.401594 |
| 12 | -152.5202294503 | 0.001048 | 0.403989 |
| 13 | -152.5120919935 | 0.000509 | 0.404066 |
| 14 | -152.5128791002 | 0.000127 | 0.404031 |
| 15 | -152.5130720180 | 0.000046 | 0.404058 |
| 16 | -152.5129850897 | 0.000004 | 0.404062 |
| 17 | -152.5129741849 | 0.000003 | 0.404063 |
| 18 | -152.5129731352 | 0.000001 | 0.404063 |
| 19 | -152.5129730906 | 0.000000 | 0.404063 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -356.6361313865
Kinetic energy = 152.1845370783
Potential energy = -508.8206684648
-----------------------------------------
Two-electron energy = 127.0782145994
Coulomb energy = 148.3599946525
Exchange energy = -21.2817800531
-----------------------------------------
Electronic energy = -229.5579167871
Nuclear repulsion = 77.0449436965
Hartree-Fock energy = -152.5129730906
-----------------------------------------
HF HOMO energy (eV) = -10.072307
HF LUMO energy (eV) = 0.922808
HF HOMO-LUMO gap (eV) = 10.995115
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
1 0.69576751 -0.69312333 -0.13165024 -0.15103120 0.02516600
2 0.00775288 -0.01068486 -0.00216459 -0.00316694 -0.54982608
3 -0.19090341 1.08061146 0.22802908 0.81307036 3.56613726
4 -0.01568640 -0.01109909 0.00011422 -0.00877545 0.12406291
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00130295 0.00138767 0.00033741 0.00024332 -0.00978811
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.11574206 -0.18522808 0.14025071 -0.17632002 2.35077859
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00689655 -0.00657400 0.00067291 0.00901519 0.09453012
14 -0.00150636 0.00151258 0.00025195 0.00017091 0.01164292
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00150636 0.00151258 0.00025195 0.00017091 0.01164292
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00077350 -0.00133942 0.00009691 0.00077182 -0.03859112
20 -0.00263715 0.02467344 0.00472428 0.01899171 0.09075432
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00263715 0.02467344 0.00472428 0.01899171 0.09075432
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.07990450 0.29883878 0.09927868 0.22726234 1.70360548
26 0.69576820 0.69312272 -0.13160547 0.15106988 0.02516598
27 0.00775290 0.01068485 -0.00216365 0.00316758 -0.54982619
28 -0.19091148 -1.08061037 0.22778550 -0.81313819 3.56622799
29 -0.01568617 0.01109913 0.00011691 0.00877542 0.12405858
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00130295 0.00138767 -0.00033734 0.00024342 0.00978811
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.11574026 -0.18522873 -0.14030347 -0.17627829 -2.35075779
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 0.00689653 -0.00657402 -0.00067025 0.00901540 -0.09452983
39 -0.00150636 -0.00151258 0.00025190 -0.00017098 0.01164292
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00150636 -0.00151258 0.00025190 -0.00017098 0.01164292
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 -0.00077350 0.00133942 0.00009668 -0.00077184 -0.03859109
45 -0.00263735 -0.02467342 0.00471859 -0.01899311 0.09075661
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00263735 -0.02467342 0.00471859 -0.01899311 0.09075661
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 -0.07990676 -0.29883836 0.09921059 -0.22729184 1.70363110
51 0.13064063 -0.14940175 0.69645717 0.69233091 0.02259525
52 0.00113309 -0.00013791 0.00849939 0.00821722 -0.33802995
53 0.24559986 -0.45718433 -0.30224588 -0.31555699 -5.16361111
54 0.01299837 0.01840098 -0.00172645 -0.01375722 -0.11562545
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00044082 -0.00044197 0.00033132 0.00050492 0.14835127
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.10796193 0.17342656 0.12887773 0.11354435 2.13519176
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00208324 -0.00475163 -0.00062605 0.00269194 -0.00021349
64 -0.00048033 0.00031538 -0.00151605 -0.00138896 0.00444621
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.00048033 0.00031538 -0.00151605 -0.00138896 0.00444621
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
69 0.00104265 -0.00022253 -0.00012858 -0.00035997 -0.01439041
70 0.00537163 -0.01220159 -0.00570343 -0.00607716 -0.12524315
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
73 0.00537163 -0.01220159 -0.00570343 -0.00607716 -0.12524315
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
75 0.03091999 -0.04690169 -0.03665034 -0.02777673 -0.61149384
76 0.13064063 0.14940142 0.69625297 -0.69253633 0.02259525
77 0.00113309 0.00013791 0.00849696 -0.00821973 -0.33803001
78 0.24560294 0.45718296 -0.30215129 0.31564688 -5.16364533
79 0.01299822 -0.01840101 -0.00172245 0.01375773 -0.11562279
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
82 0.00044082 -0.00044197 -0.00033117 0.00050502 -0.14835130
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000
44 1.73220517 1.62232630 3.26396412
45 27.40822881 -11.38378270 -79.41380335
46 0.00000000 0.00000000 0.00000000
47 0.00000000 -0.00000000 -0.00000000
48 27.40822881 -11.38378270 -79.41380335
49 0.00000000 0.00000000 -0.00000000
50 342.20714245 -239.52517010 -944.42997958
51 2.55428044 -2.32118670 1.97291432
52 7.54254714 -6.76898039 6.08577236
53 353.46140539 760.73388357 -1411.26204143
54 -34.22245474 12.38336731 23.94976248
55 0.00000000 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000
57 -0.97285959 -0.04676241 -0.78198760
58 -0.00000000 0.00000000 0.00000000
59 -0.00000000 -0.00000000 0.00000000
60 -108.72416681 -333.06811174 529.20809754
61 0.00000000 0.00000000 -0.00000000
62 0.00000000 0.00000000 0.00000000
63 8.08571690 -0.05714136 -7.94784220
64 1.22958210 -1.09338690 0.43819435
65 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000
67 1.22958210 -1.09338690 0.43819435
68 0.00000000 0.00000000 0.00000000
69 2.17569120 -2.38296579 2.27360275
70 12.63498135 15.36577017 -34.80634148
71 0.00000000 0.00000000 0.00000000
72 0.00000000 -0.00000000 -0.00000000
73 12.63498135 15.36577017 -34.80634148
74 0.00000000 0.00000000 -0.00000000
75 26.20686738 97.69628755 -141.54659829
76 -2.55428215 -2.32118354 -1.97291541
77 -7.54255193 -6.76897085 -6.08577576
78 -353.46115215 760.73448252 1411.26275753
79 34.22248003 12.38331440 -23.94976496
80 0.00000000 0.00000000 0.00000000
81 0.00000000 0.00000000 0.00000000
82 -0.97285970 0.04676441 -0.78198741
83 0.00000000 -0.00000000 -0.00000000
84 0.00000000 0.00000000 -0.00000000
85 -108.72405285 333.06831342 529.20840864
86 0.00000000 0.00000000 0.00000000
87 0.00000000 0.00000000 0.00000000
88 8.08571972 0.05712797 -7.94784424
89 -1.22958297 -1.09338586 -0.43819472
90 0.00000000 0.00000000 0.00000000
91 0.00000000 0.00000000 0.00000000
92 -1.22958297 -1.09338586 -0.43819472
93 0.00000000 0.00000000 0.00000000
94 -2.17569385 -2.38296223 -2.27360324
95 -12.63497755 15.36578951 34.80635744
96 0.00000000 0.00000000 0.00000000
97 0.00000000 -0.00000000 -0.00000000
98 -12.63497755 15.36578951 34.80635744
99 0.00000000 0.00000000 -0.00000000
100 -26.20683209 97.69633874 141.54668915
101 -1.04330080 1.66536801 -1.88311443
102 -6.29116655 -4.59448469 15.36055105
103 -3.78113602 -0.27365351 2.71628974
104 0.00000000 0.00000000 0.00000000
105 0.00000000 0.00000000 0.00000000
106 0.58828789 -0.69195463 0.58911539
107 0.00000000 0.00000000 0.00000000
108 0.00000000 0.00000000 0.00000000
109 2.35778805 -2.90377161 -1.46480847
110 1.04330262 1.66536584 1.88311488
111 6.29116228 -4.59449255 -15.36055467
112 3.78113648 -0.27365895 -2.71629026
113 0.00000000 0.00000000 0.00000000
114 0.00000000 0.00000000 0.00000000
115 0.58828873 0.69195358 0.58911552
116 0.00000000 0.00000000 -0.00000000
117 0.00000000 0.00000000 -0.00000000
118 2.35778895 2.90376926 -1.46480594
---------------------------------------
MO energies
---------------------------------------
1
1 -11.27986560
2 -11.27872328
3 -11.27022010
4 -11.27017376
5 -1.09550981
6 -1.02422799
7 -0.85427423
8 -0.73525995
9 -0.70657254
10 -0.49236147
11 -0.49236147
12 -0.37015046
13 -0.37015046
14 0.03391257
15 0.03481829
16 0.08043311
17 0.08043311
18 0.08716897
19 0.10938799
20 0.10938799
21 0.11612244
22 0.12935926
23 0.12935926
24 0.13296850
25 0.16162873
26 0.19736413
27 0.19736413
28 0.20283269
29 0.23695861
30 0.23695861
31 0.25641898
32 0.26969643
33 0.31385003
34 0.31803790
35 0.31803790
36 0.33928056
37 0.35325715
38 0.38543795
39 0.38543795
40 0.43881135
41 0.43881135
42 0.45955745
43 0.45955745
44 0.46524015
45 0.49386407
46 0.49386407
47 0.52019180
48 0.56464678
49 0.57532128
50 0.59591520
51 0.59591520
52 0.62749329
53 0.67779015
54 0.72153901
55 0.76754882
56 0.76754882
57 0.78981805
58 0.79252782
59 0.79252782
60 0.79711624
61 0.79711624
62 0.80838459
63 0.83363846
64 0.83363846
65 0.87756394
66 0.87756394
67 0.93988514
68 0.93988514
69 1.10281889
70 1.19348639
71 1.22081873
72 1.22081873
73 1.22260312
74 1.33018297
75 1.33018297
76 1.37898172
77 1.40779697
78 1.48955524
79 1.48955524
80 1.52717468
81 1.56354520
82 1.58166597
83 1.58166597
84 1.60623150
85 1.60623150
86 1.67330935
87 1.67330935
88 1.71954572
89 1.83240692
90 1.83240692
91 1.84638975
92 1.84638975
93 1.84853134
94 1.89063474
95 2.01288521
96 2.01288521
97 2.05523313
98 2.05523313
99 2.27065062
100 2.29137591
101 2.40880275
102 2.40880275
103 2.45138094
104 2.54382220
105 2.54382220
106 2.92181380
107 2.92783046
108 2.94576944
109 3.11693419
110 3.11693419
111 3.47626065
112 4.04679572
113 4.07761936
114 4.38518685
115 5.37821539
116 6.39194862
117 6.99769130
118 12.17247969
Total CPU time for RHF = 4.397 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 74.297 seconds
************************************************
| One-shot G0W0 calculation |
************************************************
*** Quasiparticle energies obtained by linearization ***
-------------------------------------------------------------
| RPA@G0W0 calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.404437 | 11.005292 |
| 2 | 0.404437 | 11.005292 |
| 3 | 0.405664 | 11.038671 |
| 4 | 0.405664 | 11.038671 |
| 5 | 0.450584 | 12.261003 |
| 6 | 0.458349 | 12.472308 |
| 7 | 0.458349 | 12.472308 |
| 8 | 0.458597 | 12.479067 |
| 9 | 0.458597 | 12.479067 |
| 10 | 0.475134 | 12.929053 |
| 11 | 0.479538 | 13.048906 |
| 12 | 0.481005 | 13.088803 |
| 13 | 0.481005 | 13.088803 |
| 14 | 0.488088 | 13.281560 |
| 15 | 0.488088 | 13.281560 |
| 16 | 0.488411 | 13.290341 |
| 17 | 0.499510 | 13.592352 |
| 18 | 0.504287 | 13.722335 |
| 19 | 0.504287 | 13.722335 |
| 20 | 0.507962 | 13.822338 |
| 21 | 0.507962 | 13.822338 |
| 22 | 0.526402 | 14.324136 |
| 23 | 0.526402 | 14.324136 |
| 24 | 0.527905 | 14.365028 |
| 25 | 0.527905 | 14.365028 |
| 26 | 0.533784 | 14.525009 |
| 27 | 0.533784 | 14.525009 |
| 28 | 0.542654 | 14.766360 |
| 29 | 0.567515 | 15.442859 |
| 30 | 0.572795 | 15.586534 |
| 31 | 0.573611 | 15.608747 |
| 32 | 0.573611 | 15.608747 |
-------------------------------------------------------------
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -306.940777 | 11.307271 | 0.818891 | -297.681350 |
| 2 | -306.909693 | 11.305212 | 0.818863 | -297.652273 |
| 3 | -306.678310 | 11.425291 | 0.802526 | -297.509221 |
| 4 | -306.677049 | 11.423220 | 0.802739 | -297.507190 |
| 5 | -29.810340 | 4.254217 | 0.650060 | -27.044844 |
| 6 | -27.870663 | 3.525916 | 0.651508 | -25.573502 |
| 7 | -23.245986 | 2.245867 | 0.876768 | -21.276881 |
| 8 | -20.007442 | 1.430643 | 0.900379 | -18.719321 |
| 9 | -19.226818 | 1.406607 | 0.907253 | -17.950669 |
| 10 | -13.397838 | 0.512516 | 0.911646 | -12.930604 |
| 11 | -13.397838 | 0.512516 | 0.911646 | -12.930604 |
| 12 | -10.072307 | -0.126039 | 0.930591 | -10.189598 |
| 13 | -10.072307 | -0.126039 | 0.930591 | -10.189598 |
| 14 | 0.922808 | -0.100585 | 0.995561 | 0.822670 |
| 15 | 0.947454 | -0.145427 | 0.993944 | 0.802907 |
| 16 | 2.188696 | -0.616357 | 0.967556 | 1.592336 |
| 17 | 2.188696 | -0.616357 | 0.967556 | 1.592336 |
| 18 | 2.371988 | -0.236054 | 0.990762 | 2.138115 |
| 19 | 2.976599 | -0.210993 | 0.990545 | 2.767601 |
| 20 | 2.976599 | -0.210993 | 0.990545 | 2.767601 |
| 21 | 3.159853 | -0.177866 | 0.992653 | 2.983294 |
| 22 | 3.520045 | -0.560718 | 0.973505 | 2.974183 |
| 23 | 3.520045 | -0.560718 | 0.973505 | 2.974183 |
| 24 | 3.618257 | -0.272754 | 0.988470 | 3.348647 |
| 25 | 4.398142 | -0.343282 | 0.986110 | 4.059628 |
| 26 | 5.370551 | -0.510936 | 0.976608 | 4.871567 |
| 27 | 5.370551 | -0.510936 | 0.976608 | 4.871567 |
| 28 | 5.519359 | -0.221968 | 0.990585 | 5.299480 |
| 29 | 6.447972 | -0.235081 | 0.990820 | 6.215049 |
| 30 | 6.447972 | -0.235081 | 0.990820 | 6.215049 |
| 31 | 6.977516 | -0.508213 | 0.980384 | 6.479272 |
| 32 | 7.338814 | -0.560117 | 0.977430 | 6.791339 |
| 33 | 8.540294 | -0.713302 | 0.971674 | 7.847198 |
| 34 | 8.654252 | -1.428256 | 0.935415 | 7.318241 |
| 35 | 8.654252 | -1.428256 | 0.935415 | 7.318241 |
| 36 | 9.232294 | -0.559166 | 0.978283 | 8.685271 |
| 37 | 9.612617 | -0.957937 | 0.962221 | 8.690870 |
| 38 | 10.488301 | -0.697162 | 0.970680 | 9.811580 |
| 39 | 10.488301 | -0.697162 | 0.970680 | 9.811580 |
| 40 | 11.940665 | -0.699508 | 0.966829 | 11.264360 |
| 41 | 11.940665 | -0.699508 | 0.966829 | 11.264360 |
| 42 | 12.505195 | -0.722080 | 0.959809 | 11.812136 |
| 43 | 12.505195 | -0.722080 | 0.959809 | 11.812136 |
| 44 | 12.659829 | -1.912542 | 0.934236 | 10.873064 |
| 45 | 13.438726 | -1.388825 | 0.932390 | 12.143799 |
| 46 | 13.438726 | -1.388825 | 0.932390 | 12.143799 |
| 47 | 14.155140 | -0.872303 | 0.933734 | 13.340641 |
| 48 | 15.364821 | -0.861450 | 0.934470 | 14.559822 |
| 49 | 15.655289 | -1.095157 | 0.927424 | 14.639615 |
| 50 | 16.215679 | -0.919909 | 0.895087 | 15.392281 |
| 51 | 16.215679 | -0.919909 | 0.895087 | 15.392281 |
| 52 | 17.074962 | -1.190586 | 0.908832 | 15.992919 |
| 53 | 18.443609 | -0.738732 | 0.900913 | 17.778077 |
| 54 | 19.634076 | -1.282374 | 0.864952 | 18.524885 |
| 55 | 20.886067 | -1.421255 | 0.548653 | 20.106292 |
| 56 | 20.886067 | -1.421255 | 0.548653 | 20.106292 |
| 57 | 21.492044 | -1.867686 | 0.678149 | 20.225474 |
| 58 | 21.565780 | -0.892450 | 0.839286 | 20.816759 |
| 59 | 21.565780 | -0.892450 | 0.839286 | 20.816759 |
| 60 | 21.690638 | -2.230175 | 0.475306 | 20.630623 |
| 61 | 21.690638 | -2.230175 | 0.475306 | 20.630623 |
| 62 | 21.997265 | -1.031854 | 0.790003 | 21.182097 |
| 63 | 22.684458 | -2.039368 | 0.489708 | 21.685762 |
| 64 | 22.684458 | -2.039368 | 0.489708 | 21.685762 |
| 65 | 23.879731 | -2.371631 | 0.640537 | 22.360615 |
| 66 | 23.879731 | -2.371631 | 0.640537 | 22.360615 |
| 67 | 25.575577 | -2.915373 | 0.305477 | 24.684999 |
| 68 | 25.575577 | -2.915373 | 0.305477 | 24.684999 |
| 69 | 30.009230 | -3.683844 | 0.140088 | 29.493168 |
| 70 | 32.476419 | -2.751849 | 0.186344 | 31.963629 |
| 71 | 33.220170 | -2.269144 | 0.351492 | 32.422584 |
| 72 | 33.220170 | -2.269144 | 0.351492 | 32.422584 |
| 73 | 33.268726 | -1.772575 | 0.120863 | 33.054486 |
| 74 | 36.196122 | -1.750149 | 0.274455 | 35.715785 |
| 75 | 36.196122 | -1.750149 | 0.274455 | 35.715785 |
| 76 | 37.524004 | -3.202238 | 0.245003 | 36.739446 |
| 77 | 38.308107 | -2.411270 | 0.225053 | 37.765442 |
| 78 | 40.532863 | -1.948334 | 0.264388 | 40.017747 |
| 79 | 40.532863 | -1.948334 | 0.264388 | 40.017747 |
| 80 | 41.556540 | -2.360617 | 0.303257 | 40.840666 |
| 81 | 42.546232 | -1.615598 | 0.225132 | 42.182509 |
| 82 | 43.039323 | -2.700962 | 0.143627 | 42.651392 |
| 83 | 43.039323 | -2.700962 | 0.143627 | 42.651392 |
| 84 | 43.707785 | -2.049344 | 0.219113 | 43.258747 |
| 85 | 43.707785 | -2.049344 | 0.219113 | 43.258747 |
| 86 | 45.533067 | -2.470232 | 0.202717 | 45.032309 |
| 87 | 45.533067 | -2.470232 | 0.202717 | 45.032309 |
| 88 | 46.791222 | -3.668810 | 0.164738 | 46.186830 |
| 89 | 49.862332 | -2.739431 | 0.258696 | 49.153651 |
| 90 | 49.862332 | -2.739431 | 0.258696 | 49.153651 |
| 91 | 50.242824 | -2.181712 | 0.146171 | 49.923921 |
| 92 | 50.242824 | -2.181712 | 0.146171 | 49.923921 |
| 93 | 50.301100 | -2.466127 | 0.159138 | 49.908647 |
| 94 | 51.446792 | -3.004697 | 0.191377 | 50.871761 |
| 95 | 54.773396 | -2.866461 | 0.180512 | 54.255966 |
| 96 | 54.773396 | -2.866461 | 0.180512 | 54.255966 |
| 97 | 55.925742 | -4.234706 | 0.089607 | 55.546284 |
| 98 | 55.925742 | -4.234706 | 0.089607 | 55.546284 |
| 99 | 61.787551 | -2.415324 | 0.126912 | 61.481018 |
| 100 | 62.351514 | -3.484388 | 0.126210 | 61.911750 |
| 101 | 65.546862 | -2.751433 | 0.121780 | 65.211791 |
| 102 | 65.546862 | -2.751433 | 0.121780 | 65.211791 |
| 103 | 66.705473 | -2.247194 | 0.154961 | 66.357246 |
| 104 | 69.220928 | -2.504060 | 0.140952 | 68.867975 |
| 105 | 69.220928 | -2.504060 | 0.140952 | 68.867975 |
| 106 | 79.506603 | -2.715212 | 0.068650 | 79.320203 |
| 107 | 79.670325 | -1.886925 | 0.049385 | 79.577138 |
| 108 | 80.158469 | -2.732194 | 0.093959 | 79.901756 |
| 109 | 84.816100 | -5.170972 | 0.056093 | 84.526043 |
| 110 | 84.816100 | -5.170972 | 0.056093 | 84.526043 |
| 111 | 94.593871 | -2.689707 | 0.039804 | 94.486810 |
| 112 | 110.118920 | -4.385101 | 0.042729 | 109.931548 |
| 113 | 110.957674 | 0.661067 | 0.066898 | 111.001898 |
| 114 | 119.327012 | -0.661143 | 0.049193 | 119.294488 |
| 115 | 146.348695 | -1.206484 | 0.202514 | 146.104365 |
| 116 | 173.933781 | -0.897942 | 0.223598 | 173.733003 |
| 117 | 190.416879 | -3.800829 | 0.090841 | 190.071610 |
| 118 | 331.230044 | -1.135156 | 0.570609 | 330.582313 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -10.189598
G0W0 LUMO energy (eV): 0.822670
G0W0 HOMO-LUMO gap (eV): 11.012268
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.6217705765
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.6217705765
Tr@RPA@G0W0 total energy = -153.1347436671
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.206656 | 5.623400 |
| 2 | 0.215833 | 5.873106 |
| 3 | 0.215833 | 5.873106 |
| 4 | 0.272850 | 7.424631 |
| 5 | 0.272850 | 7.424631 |
| 6 | 0.288561 | 7.852134 |
| 7 | 0.292792 | 7.967289 |
| 8 | 0.292792 | 7.967289 |
| 9 | 0.292871 | 7.969435 |
| 10 | 0.305705 | 8.318657 |
| 11 | 0.305705 | 8.318657 |
| 12 | 0.312384 | 8.500396 |
| 13 | 0.312384 | 8.500396 |
| 14 | 0.314772 | 8.565391 |
| 15 | 0.314772 | 8.565391 |
| 16 | 0.316478 | 8.611798 |
| 17 | 0.340846 | 9.274887 |
| 18 | 0.341009 | 9.279327 |
| 19 | 0.341009 | 9.279327 |
| 20 | 0.344938 | 9.386228 |
| 21 | 0.349059 | 9.498371 |
| 22 | 0.349520 | 9.510914 |
| 23 | 0.349520 | 9.510914 |
| 24 | 0.373393 | 10.160531 |
| 25 | 0.373393 | 10.160531 |
| 26 | 0.380454 | 10.352683 |
| 27 | 0.380902 | 10.364876 |
| 28 | 0.380902 | 10.364876 |
| 29 | 0.385035 | 10.477338 |
| 30 | 0.385035 | 10.477338 |
| 31 | 0.396918 | 10.800696 |
| 32 | 0.396918 | 10.800696 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 5.623400 eV
--------------------------------
12 -> 17 = -0.425345
12 -> 22 = -0.216178
12 -> 27 = 0.132978
13 -> 16 = -0.425345
13 -> 23 = 0.216178
13 -> 26 = -0.132978
--------------------------------
Excitation n. 2: 5.873106 eV
--------------------------------
12 -> 16 = 0.432590
12 -> 23 = -0.205807
12 -> 26 = 0.124309
13 -> 17 = 0.432590
13 -> 22 = 0.205807
13 -> 27 = -0.124309
--------------------------------
Excitation n. 3: 5.873106 eV
--------------------------------
12 -> 17 = 0.432590
12 -> 22 = 0.205807
12 -> 27 = -0.124309
13 -> 16 = -0.432590
13 -> 23 = 0.205807
13 -> 26 = -0.124309
--------------------------------
Excitation n. 4: 7.424631 eV
--------------------------------
13 -> 15 = 0.615377
13 -> 18 = -0.275139
13 -> 25 = -0.178969
--------------------------------
Excitation n. 5: 7.424631 eV
--------------------------------
12 -> 15 = 0.615377
12 -> 18 = -0.275139
12 -> 25 = -0.178969
--------------------------------
Excitation n. 6: 7.852134 eV
--------------------------------
12 -> 16 = 0.490115
12 -> 23 = 0.087285
13 -> 17 = -0.490115
13 -> 22 = 0.087285
--------------------------------
Excitation n. 7: 7.967289 eV
--------------------------------
11 -> 15 = 0.106677
12 -> 14 = 0.646375
12 -> 21 = 0.188790
12 -> 24 = 0.165724
--------------------------------
Excitation n. 8: 7.967289 eV
--------------------------------
10 -> 15 = -0.106677
13 -> 14 = -0.646375
13 -> 21 = -0.188790
13 -> 24 = -0.165724
--------------------------------
Excitation n. 9: 7.969435 eV
--------------------------------
10 -> 16 = 0.389438
10 -> 23 = -0.186411
10 -> 26 = 0.124054
11 -> 17 = 0.389438
11 -> 22 = 0.186411
11 -> 27 = -0.124054
12 -> 20 = -0.147949
12 -> 34 = -0.154249
13 -> 19 = -0.147949
13 -> 35 = -0.154249
--------------------------------
Excitation n. 10: 8.318657 eV
--------------------------------
10 -> 16 = 0.107917
10 -> 17 = -0.375876
10 -> 22 = -0.164183
10 -> 27 = 0.104279
11 -> 16 = -0.375876
11 -> 17 = -0.107917
11 -> 23 = 0.164183
11 -> 26 = -0.104279
12 -> 19 = 0.182878
12 -> 35 = 0.131044
13 -> 20 = 0.182878
13 -> 34 = 0.131044
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 11.012268 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 5.623400 5.347702 -0.275697 1.024693
2 5.873106 5.625903 -0.247204 1.024056
3 5.873106 5.625903 -0.247204 1.024056
4 7.424631 7.387513 -0.037119 1.004813
5 7.424631 7.387513 -0.037119 1.004813
6 7.852134 7.798349 -0.053785 1.010989
7 7.967289 7.941126 -0.026163 1.003223
8 7.967289 7.941126 -0.026163 1.003223
9 7.969435 7.593537 -0.375898 1.035767
10 8.318657 8.000224 -0.318433 1.033611
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.158169 | 4.303998 |
| 2 | 0.185348 | 5.043579 |
| 3 | 0.185348 | 5.043579 |
| 4 | 0.206656 | 5.623400 |
| 5 | 0.239927 | 6.528746 |
| 6 | 0.268270 | 7.299996 |
| 7 | 0.268270 | 7.299996 |
| 8 | 0.268363 | 7.302540 |
| 9 | 0.268363 | 7.302540 |
| 10 | 0.289477 | 7.877072 |
| 11 | 0.289477 | 7.877072 |
| 12 | 0.292871 | 7.969435 |
| 13 | 0.303304 | 8.253325 |
| 14 | 0.308311 | 8.389582 |
| 15 | 0.308311 | 8.389582 |
| 16 | 0.310110 | 8.438524 |
| 17 | 0.310110 | 8.438524 |
| 18 | 0.316478 | 8.611798 |
| 19 | 0.329904 | 8.977135 |
| 20 | 0.335584 | 9.131698 |
| 21 | 0.335584 | 9.131698 |
| 22 | 0.338094 | 9.200019 |
| 23 | 0.338094 | 9.200019 |
| 24 | 0.340846 | 9.274887 |
| 25 | 0.367201 | 9.992055 |
| 26 | 0.367201 | 9.992055 |
| 27 | 0.378217 | 10.291805 |
| 28 | 0.378217 | 10.291805 |
| 29 | 0.379479 | 10.326143 |
| 30 | 0.379479 | 10.326143 |
| 31 | 0.388101 | 10.560759 |
| 32 | 0.393586 | 10.710014 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 4.303998 eV
--------------------------------
10 -> 34 = -0.096861
11 -> 35 = 0.096861
12 -> 16 = -0.402236
12 -> 23 = 0.235538
12 -> 26 = -0.155856
13 -> 17 = 0.402236
13 -> 22 = 0.235538
13 -> 27 = -0.155856
--------------------------------
Excitation n. 2: 5.043579 eV
--------------------------------
10 -> 34 = -0.071023
11 -> 35 = -0.071023
12 -> 16 = 0.389009
12 -> 17 = 0.141352
12 -> 22 = 0.076402
12 -> 23 = -0.213319
12 -> 26 = 0.135058
13 -> 16 = -0.141352
13 -> 17 = 0.389009
13 -> 22 = 0.213319
13 -> 23 = 0.076402
13 -> 27 = -0.135058
--------------------------------
Excitation n. 3: 5.043579 eV
--------------------------------
10 -> 35 = -0.071023
11 -> 34 = 0.071023
12 -> 16 = 0.141352
12 -> 17 = -0.389009
12 -> 22 = -0.213319
12 -> 23 = -0.076402
12 -> 27 = 0.135058
13 -> 16 = 0.389009
13 -> 17 = 0.141352
13 -> 22 = 0.076402
13 -> 23 = -0.213319
13 -> 26 = 0.135058
--------------------------------
Excitation n. 4: 5.623400 eV
--------------------------------
12 -> 17 = 0.425345
12 -> 22 = 0.216178
12 -> 27 = -0.132978
13 -> 16 = 0.425345
13 -> 23 = -0.216178
13 -> 26 = 0.132978
--------------------------------
Excitation n. 5: 6.528746 eV
--------------------------------
10 -> 17 = 0.365407
10 -> 22 = 0.199291
10 -> 27 = -0.147212
11 -> 16 = -0.365407
11 -> 23 = 0.199291
11 -> 26 = -0.147212
12 -> 19 = 0.100302
12 -> 35 = 0.196985
12 -> 46 = 0.078501
13 -> 20 = -0.100302
13 -> 34 = -0.196985
13 -> 45 = -0.078501
--------------------------------
Excitation n. 6: 7.299996 eV
--------------------------------
10 -> 17 = 0.375645
10 -> 22 = 0.192996
10 -> 27 = -0.135720
11 -> 16 = 0.375645
11 -> 23 = -0.192996
11 -> 26 = 0.135720
12 -> 19 = -0.119057
12 -> 35 = -0.175085
13 -> 20 = -0.119057
13 -> 34 = -0.175085
--------------------------------
Excitation n. 7: 7.299996 eV
--------------------------------
10 -> 16 = 0.375645
10 -> 23 = -0.192996
10 -> 26 = 0.135720
11 -> 17 = -0.375645
11 -> 22 = -0.192996
11 -> 27 = 0.135720
12 -> 20 = 0.119057
12 -> 34 = 0.175085
13 -> 19 = -0.119057
13 -> 35 = -0.175085
--------------------------------
Excitation n. 8: 7.302540 eV
--------------------------------
13 -> 15 = -0.594202
13 -> 18 = 0.297420
13 -> 25 = 0.193177
--------------------------------
Excitation n. 9: 7.302540 eV
--------------------------------
12 -> 15 = 0.594202
12 -> 18 = -0.297420
12 -> 25 = -0.193177
--------------------------------
Excitation n. 10: 7.877072 eV
--------------------------------
10 -> 15 = -0.122723
13 -> 14 = -0.628533
13 -> 21 = -0.212728
13 -> 24 = -0.175187
13 -> 33 = 0.079773
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 11.012268 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 4.303998 3.818152 -0.485846 1.030611
2 5.043579 4.684621 -0.358958 1.027163
3 5.043579 4.684621 -0.358958 1.027163
4 5.623400 5.347702 -0.275697 1.024693
5 6.528746 5.929636 -0.599110 1.041338
6 7.299996 6.821145 -0.478850 1.038619
7 7.299996 6.821145 -0.478850 1.038619
8 7.302540 7.250573 -0.051967 1.005776
9 7.302540 7.250573 -0.051967 1.005776
10 7.877072 7.836501 -0.040571 1.004335
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.5202364323
Tr@BSE@G0W0 correlation energy (triplet) = -0.1129604837
Tr@BSE@G0W0 correlation energy = -0.6331969160
Tr@BSE@G0W0 total energy = -153.1461700066
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 2679.858 seconds
Total CPU time for QuAcK = 2769.508 seconds
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