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BSEdyn/Data/N2_VDZ_full.out

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Done with results
2020-06-10 22:46:47 +02:00
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 7
Number of spin-down electron 7
Total number of electron 14
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 7.0000000000
Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200
Atom n. 2
Z = 7.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.0400863200
------------------
Nuclear repulsion energy = 23.5557371815
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 6
------------------
s-type shell with K = 9
Exponents Contraction
9046.0000000000 0.0007000000
1357.0000000000 0.0053890000
309.3000000000 0.0274060000
87.7300000000 0.1032070000
28.5600000000 0.2787230000
10.2100000000 0.4485400000
3.8380000000 0.2782380000
0.7466000000 0.0154400000
0.2248000000 -0.0028640000
s-type shell with K = 9
Exponents Contraction
9046.0000000000 -0.0001530000
1357.0000000000 -0.0012080000
309.3000000000 -0.0059920000
87.7300000000 -0.0245440000
28.5600000000 -0.0674590000
10.2100000000 -0.1580780000
3.8380000000 -0.1218310000
0.7466000000 0.5490030000
0.2248000000 0.5788150000
s-type shell with K = 1
Exponents Contraction
0.2248000000 1.0000000000
p-type shell with K = 4
Exponents Contraction
13.5500000000 0.0399190000
2.9170000000 0.2171690000
0.7973000000 0.5103190000
0.2185000000 0.4622140000
p-type shell with K = 1
Exponents Contraction
0.2185000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.8170000000 1.0000000000
------------------
Atom n. 2
number of shells 6
------------------
s-type shell with K = 9
Exponents Contraction
9046.0000000000 0.0007000000
1357.0000000000 0.0053890000
309.3000000000 0.0274060000
87.7300000000 0.1032070000
28.5600000000 0.2787230000
10.2100000000 0.4485400000
3.8380000000 0.2782380000
0.7466000000 0.0154400000
0.2248000000 -0.0028640000
s-type shell with K = 9
Exponents Contraction
9046.0000000000 -0.0001530000
1357.0000000000 -0.0012080000
309.3000000000 -0.0059920000
87.7300000000 -0.0245440000
28.5600000000 -0.0674590000
10.2100000000 -0.1580780000
3.8380000000 -0.1218310000
0.7466000000 0.5490030000
0.2248000000 0.5788150000
s-type shell with K = 1
Exponents Contraction
0.2248000000 1.0000000000
p-type shell with K = 4
Exponents Contraction
13.5500000000 0.0399190000
2.9170000000 0.2171690000
0.7973000000 0.5103190000
0.2185000000 0.4622140000
p-type shell with K = 1
Exponents Contraction
0.2185000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.8170000000 1.0000000000
------------------
Number of shells 12
------------------
------------------
Number of basis functions 30
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 7 N 0.000000 0.000000 -0.550390
2 7 N 0.000000 0.000000 0.550390
-----------------------------------------------------------------------
Nuclear repulsion :
23.555735477
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-3 S 0.0000 0.0000 -1.0401 9.04600000e+03 7.00000000e-04
1.35700000e+03 5.38900000e-03
3.09300000e+02 2.74060000e-02
8.77300000e+01 1.03207000e-01
2.85600000e+01 2.78723000e-01
1.02100000e+01 4.48540000e-01
3.83800000e+00 2.78238000e-01
7.46600000e-01 1.54400000e-02
9.04600000e+03 -1.53000000e-04
1.35700000e+03 -1.20800000e-03
3.09300000e+02 -5.99200000e-03
8.77300000e+01 -2.45440000e-02
2.85600000e+01 -6.74590000e-02
1.02100000e+01 -1.58078000e-01
3.83800000e+00 -1.21831000e-01
7.46600000e-01 5.49003000e-01
2.24800000e-01 1.00000000e+00
-----------------------------------------------------------------------
4-9 P 0.0000 0.0000 -1.0401 1.35500000e+01 3.99190000e-02
2.91700000e+00 2.17169000e-01
7.97300000e-01 5.10319000e-01
2.18500000e-01 1.00000000e+00
-----------------------------------------------------------------------
10-15 D 0.0000 0.0000 -1.0401 8.17000000e-01 1.00000000e+00
-----------------------------------------------------------------------
16-18 S 0.0000 0.0000 1.0401 9.04600000e+03 7.00000000e-04
1.35700000e+03 5.38900000e-03
3.09300000e+02 2.74060000e-02
8.77300000e+01 1.03207000e-01
2.85600000e+01 2.78723000e-01
1.02100000e+01 4.48540000e-01
3.83800000e+00 2.78238000e-01
7.46600000e-01 1.54400000e-02
9.04600000e+03 -1.53000000e-04
1.35700000e+03 -1.20800000e-03
3.09300000e+02 -5.99200000e-03
8.77300000e+01 -2.45440000e-02
2.85600000e+01 -6.74590000e-02
1.02100000e+01 -1.58078000e-01
3.83800000e+00 -1.21831000e-01
7.46600000e-01 5.49003000e-01
2.24800000e-01 1.00000000e+00
-----------------------------------------------------------------------
19-24 P 0.0000 0.0000 1.0401 1.35500000e+01 3.99190000e-02
2.91700000e+00 2.17169000e-01
7.97300000e-01 5.10319000e-01
2.18500000e-01 1.00000000e+00
-----------------------------------------------------------------------
25-30 D 0.0000 0.0000 1.0401 8.17000000e-01 1.00000000e+00
-----------------------------------------------------------------------
OK for data
2020-06-14 09:55:02 +02:00
78 significant shell pairs computed in 0.019387 seconds
Done with results
2020-06-10 22:46:47 +02:00
1
2
3
6
9
15
16
17
18
21
24
OK for data
2020-06-14 09:55:02 +02:00
Computed ERIs in 0.392690 seconds
Done with results
2020-06-10 22:46:47 +02:00
Scaling integrals by 1.0000000000000000
OK for data
2020-06-14 09:55:02 +02:00
Total CPU time for reading integrals = 0.047 seconds
Done with results
2020-06-10 22:46:47 +02:00
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -92.9023687019 | 0.751668 | 0.092337 |
| 2 | -113.5375776319 | 0.632986 | 0.372557 |
| 3 | -109.8782984201 | 0.145746 | 0.797569 |
| 4 | -108.9939130391 | 0.016308 | 0.781968 |
| 5 | -108.9241494992 | 0.005439 | 0.779760 |
| 6 | -108.9576836562 | 0.000887 | 0.780725 |
| 7 | -108.9547815621 | 0.000082 | 0.780709 |
| 8 | -108.9542669148 | 0.000012 | 0.780703 |
| 9 | -108.9542870831 | 0.000001 | 0.780703 |
| 10 | -108.9542868224 | 0.000000 | 0.780703 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -194.1005645596
Kinetic energy = 108.6366323055
Potential energy = -302.7371968651
-----------------------------------------
Two-electron energy = 61.5905405556
Coulomb energy = 74.6904696594
Exchange energy = -13.0999291037
-----------------------------------------
Electronic energy = -132.5100240039
Nuclear repulsion = 23.5557371815
Hartree-Fock energy = -108.9542868224
-----------------------------------------
HF HOMO energy (eV) = -16.522192
HF LUMO energy (eV) = 4.721827
HF HOMO-LUMO gap (eV) = 21.244019
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
1 0.70707804 -0.70783246 -0.00841069 -0.00257335 0.01194991
2 0.00291526 -0.00352259 0.66149843 -0.65339182 -0.19775491
3 -0.00014386 0.00181528 0.18930499 -0.43593105 -0.34111100
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00214555 -0.00310059 0.31990467 0.31933405 0.66944746
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 -0.00044019 0.00051728 0.03578907 0.10943578 0.21229529
10 -0.00139982 0.00122397 -0.01036163 -0.00397856 -0.00533091
11 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00139982 0.00122397 -0.01036163 -0.00397856 -0.00533090
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
15 -0.00073272 -0.00043220 0.03194192 0.01698019 0.03128664
16 0.70707804 0.70783246 -0.00841069 0.00257335 0.01194991
17 0.00291526 0.00352259 0.66149843 0.65339182 -0.19775491
18 -0.00014386 -0.00181528 0.18930499 0.43593105 -0.34111100
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
21 -0.00214555 -0.00310059 -0.31990467 0.31933405 -0.66944746
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
24 0.00044019 0.00051728 -0.03578907 0.10943578 -0.21229529
25 -0.00139982 -0.00122397 -0.01036163 0.00397856 -0.00533091
26 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00139982 -0.00122397 -0.01036163 0.00397856 -0.00533090
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 -0.00073272 0.00043220 0.03194192 -0.01698019 0.03128664
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.01923584
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.35523935
3 0.00000000 0.00000000 0.00000000 0.00000000 -3.76494803
4 -0.54190098 -0.31953812 0.54426144 -0.32093332 0.00000000
5 -0.31953812 0.54190097 0.32093332 0.54426144 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.09608215
7 -0.22182143 -0.13079955 0.58110778 -0.34266041 0.00000000
8 -0.13079955 0.22182143 0.34266041 0.58110778 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 -2.57362377
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00709460
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 -0.04082805 -0.02407473 -0.01126601 0.00664320 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00709460
14 -0.02407473 0.04082805 -0.00664320 -0.01126601 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.08057031
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.01923584
17 0.00000000 0.00000000 0.00000000 0.00000000 0.35523935
18 0.00000000 0.00000000 0.00000000 0.00000000 3.76494803
19 -0.54190098 -0.31953812 -0.54426144 0.32093332 0.00000000
20 -0.31953812 0.54190097 -0.32093332 -0.54426144 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.09608215
22 -0.22182143 -0.13079955 -0.58110778 0.34266041 0.00000000
23 -0.13079955 0.22182143 -0.34266041 -0.58110778 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -2.57362377
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709460
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.04082805 0.02407473 -0.01126601 0.00664320 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709460
29 0.02407473 -0.04082805 -0.00664320 -0.01126601 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.08057031
11 12 13 14 15
1 -0.28566531 0.00000000 0.00000000 0.31500449 0.00000000
2 -1.09754018 0.00000000 0.00000000 1.38047691 0.00000000
3 0.47151176 0.00000000 0.00000000 -1.06255116 0.00000000
4 0.00000000 -0.81752972 0.48206100 0.00000000 -0.93095063
5 0.00000000 -0.48206100 -0.81752972 0.00000000 -0.54894073
6 -0.48767162 0.00000000 0.00000000 -0.61885137 0.00000000
7 0.00000000 0.53409614 -0.31493279 0.00000000 0.99527022
8 0.00000000 0.31493279 0.53409614 0.00000000 0.58686717
9 0.83409007 0.00000000 0.00000000 0.48018006 0.00000000
10 -0.07539252 0.00000000 0.00000000 0.16667999 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 -0.08907732 0.05252494 0.00000000 0.05820003
13 -0.07539252 0.00000000 0.00000000 0.16667998 0.00000000
14 0.00000000 -0.05252494 -0.08907732 0.00000000 0.03431800
15 -0.18349916 0.00000000 0.00000000 0.17270357 0.00000000
16 -0.28566531 0.00000000 0.00000000 0.31500449 0.00000000
17 -1.09754018 0.00000000 0.00000000 1.38047691 0.00000000
18 0.47151176 0.00000000 0.00000000 -1.06255116 0.00000000
19 0.00000000 -0.81752972 0.48206100 0.00000000 0.93095063
20 0.00000000 -0.48206100 -0.81752972 0.00000000 0.54894073
21 0.48767162 0.00000000 0.00000000 0.61885137 0.00000000
22 0.00000000 0.53409614 -0.31493279 0.00000000 -0.99527022
23 0.00000000 0.31493279 0.53409614 0.00000000 -0.58686717
24 -0.83409007 0.00000000 0.00000000 -0.48018006 0.00000000
25 -0.07539252 0.00000000 0.00000000 0.16667999 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.08907732 -0.05252494 0.00000000 0.05820003
28 -0.07539252 0.00000000 0.00000000 0.16667998 0.00000000
29 0.00000000 0.05252494 0.08907732 0.00000000 0.03431800
30 -0.18349916 0.00000000 0.00000000 0.17270357 0.00000000
16 17 18 19 20
1 0.00000000 -0.23192981 -0.66256502 -0.00000000 0.00000000
2 0.00000000 -0.64087885 -2.70680406 -0.00000000 0.00000000
3 0.00000000 1.73645820 6.59929609 0.00000000 -0.00000000
4 0.54894073 0.00000000 0.00000000 0.00000000 0.00000000
5 -0.93095063 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.99914185 -0.42170596 0.00000000 -0.00000000
7 -0.58686717 0.00000000 0.00000000 0.00000000 0.00000000
8 0.99527022 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.23876574 2.92844761 -0.00000000 0.00000000
10 0.00000000 -0.02023846 -0.27461449 0.00299460 -0.56595225
11 0.00000000 -0.00000000 0.00000000 0.65350537 0.00345787
12 -0.03431800 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 -0.02023846 -0.27461449 -0.00299460 0.56595225
14 0.05820003 0.00000000 0.00000000 0.00000000 0.00000000
15 0.00000000 -0.37292891 0.02144186 -0.00000000 0.00000000
16 0.00000000 0.23192981 0.66256502 -0.00000000 0.00000000
17 0.00000000 0.64087885 2.70680406 -0.00000000 0.00000000
18 0.00000000 -1.73645820 -6.59929609 0.00000000 -0.00000000
19 -0.54894073 0.00000000 0.00000000 0.00000000 0.00000000
20 0.93095063 0.00000000 0.00000000 0.00000000 0.00000000
21 0.00000000 0.99914185 -0.42170596 -0.00000000 0.00000000
22 0.58686717 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.99527022 0.00000000 0.00000000 0.00000000 0.00000000
24 0.00000000 0.23876574 2.92844761 0.00000000 -0.00000000
25 0.00000000 0.02023846 0.27461449 0.00299460 -0.56595225
26 0.00000000 0.00000000 0.00000000 0.65350537 0.00345787
27 -0.03431800 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 0.02023846 0.27461449 -0.00299460 0.56595225
29 0.05820003 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.37292891 -0.02144186 -0.00000000 0.00000000
21 22 23 24 25
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.29232950
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.72408264
3 0.00000000 0.00000000 -0.00000000 -0.00000000 0.54209863
4 0.21585416 0.36606382 0.00000000 0.00000000 0.00000000
5 -0.36606383 0.21585416 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.51476667
7 -0.03473362 -0.05890423 0.00000000 0.00000000 0.00000000
8 0.05890423 -0.03473362 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.55499870
10 0.00000000 0.00000000 -0.00033974 -0.67246481 -0.66089162
11 0.00000000 0.00000000 -0.77649548 0.00039230 0.00000000
12 -0.30240614 -0.51284603 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00033974 0.67246481 -0.66089162
14 0.51284603 -0.30240614 0.00000000 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.56476632
16 0.00000000 0.00000000 -0.00000000 0.00000000 -0.29232950
17 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.72408264
18 0.00000000 0.00000000 0.00000000 0.00000000 0.54209863
19 0.21585416 0.36606382 0.00000000 0.00000000 0.00000000
20 -0.36606383 0.21585416 0.00000000 0.00000000 0.00000000
21 0.00000000 0.00000000 -0.00000000 -0.00000000 0.51476667
22 -0.03473362 -0.05890423 0.00000000 0.00000000 0.00000000
23 0.05890423 -0.03473362 0.00000000 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.55499870
25 0.00000000 0.00000000 0.00033974 0.67246481 -0.66089162
26 0.00000000 0.00000000 0.77649548 -0.00039230 0.00000000
27 0.30240614 0.51284603 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -0.00033974 -0.67246481 -0.66089162
29 -0.51284603 0.30240614 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 -0.00000000 -0.00000000 0.56476632
26 27 28 29 30
1 0.00000000 0.00000000 0.18039697 -0.33324342 0.12376861
2 0.00000000 0.00000000 0.79728793 -2.55988606 -1.06703607
3 0.00000000 0.00000000 2.86862874 -0.83568099 -4.00164285
4 -0.17911893 -0.30377574 0.00000000 0.00000000 0.00000000
5 0.30377574 -0.17911893 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 1.64415893 -0.19800783 0.58741856
7 -0.23458913 -0.39785013 0.00000000 0.00000000 0.00000000
8 0.39785013 -0.23458913 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 1.53516229 0.04688684 -1.24259112
10 0.00000000 0.00000000 -0.48533199 0.82415548 1.11774234
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 -0.55888992 -0.94784625 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.48533199 0.82415548 1.11774234
14 0.94784625 -0.55888992 0.00000000 0.00000000 0.00000000
15 0.00000000 0.00000000 1.33599550 1.08886792 1.21077588
16 0.00000000 0.00000000 -0.18039697 -0.33324342 -0.12376861
17 0.00000000 0.00000000 -0.79728793 -2.55988606 1.06703607
18 0.00000000 0.00000000 -2.86862874 -0.83568099 4.00164285
19 0.17911893 0.30377574 0.00000000 0.00000000 0.00000000
20 -0.30377574 0.17911893 0.00000000 0.00000000 0.00000000
21 0.00000000 0.00000000 1.64415893 0.19800783 0.58741856
22 0.23458913 0.39785013 0.00000000 0.00000000 0.00000000
23 -0.39785013 0.23458913 0.00000000 0.00000000 0.00000000
24 0.00000000 0.00000000 1.53516229 -0.04688684 -1.24259112
25 0.00000000 0.00000000 0.48533199 0.82415548 -1.11774234
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 -0.55888992 -0.94784625 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 0.48533199 0.82415548 -1.11774234
29 0.94784625 -0.55888992 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 -1.33599550 1.08886792 -1.21077588
---------------------------------------
MO energies
---------------------------------------
1
1 -15.68864992
2 -15.68528219
3 -1.46925264
4 -0.77563124
5 -0.62656726
6 -0.60717937
7 -0.60717937
8 0.17352394
9 0.17352394
10 0.59202179
11 0.80495810
12 0.87268478
13 0.87268478
14 0.88131871
15 1.04987849
16 1.04987849
17 1.10180649
18 1.57653120
19 1.75814979
20 1.75814979
21 1.87841174
22 1.87841174
23 2.29649099
24 2.29649099
25 2.79256976
26 2.99248065
27 2.99248065
28 3.26575127
29 3.86381516
30 4.19893471
OK for data
2020-06-14 09:55:02 +02:00
Total CPU time for RHF = 0.011 seconds
Done with results
2020-06-10 22:46:47 +02:00
AO to MO transformation... Please be patient
OK for data
2020-06-14 09:55:02 +02:00
Total CPU time for AO to MO transformation = 0.063 seconds
Done with results
2020-06-10 22:46:47 +02:00
************************************************
| One-shot G0W0 calculation |
************************************************
*** Quasiparticle energies obtained by linearization ***
-------------------------------------------------------------
| RPA@G0W0 calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.780703 | 21.244019 |
| 2 | 0.829354 | 22.567864 |
| 3 | 0.829354 | 22.567864 |
| 4 | 0.856859 | 23.316325 |
| 5 | 0.856859 | 23.316325 |
| 6 | 1.050880 | 28.595888 |
| 7 | 1.050880 | 28.595888 |
| 8 | 1.053823 | 28.675997 |
| 9 | 1.220176 | 33.202684 |
| 10 | 1.220176 | 33.202684 |
| 11 | 1.260993 | 34.313369 |
| 12 | 1.395525 | 37.974173 |
| 13 | 1.455150 | 39.596653 |
| 14 | 1.455150 | 39.596653 |
| 15 | 1.477753 | 40.211720 |
| 16 | 1.479864 | 40.269155 |
| 17 | 1.499637 | 40.807203 |
| 18 | 1.499637 | 40.807203 |
| 19 | 1.512066 | 41.145399 |
| 20 | 1.512066 | 41.145399 |
| 21 | 1.533032 | 41.715923 |
| 22 | 1.533032 | 41.715923 |
| 23 | 1.540971 | 41.931959 |
| 24 | 1.603637 | 43.637179 |
| 25 | 1.657058 | 45.090841 |
| 26 | 1.657968 | 45.115606 |
| 27 | 1.657968 | 45.115606 |
| 28 | 1.676997 | 45.633421 |
| 29 | 1.676997 | 45.633421 |
| 30 | 1.680402 | 45.726066 |
| 31 | 1.686442 | 45.890432 |
| 32 | 1.686442 | 45.890432 |
-------------------------------------------------------------
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -426.909909 | 12.088230 | 0.841496 | -416.737712 |
| 2 | -426.818268 | 12.065369 | 0.842134 | -416.657612 |
| 3 | -39.980401 | 4.625240 | 0.751478 | -36.504633 |
| 4 | -21.106001 | 1.741852 | 0.920991 | -19.501771 |
| 5 | -17.049763 | 1.230381 | 0.939935 | -15.893285 |
| 6 | -16.522192 | -0.202233 | 0.953551 | -16.715032 |
| 7 | -16.522192 | -0.202233 | 0.953551 | -16.715032 |
| 8 | 4.721827 | -0.752946 | 0.960595 | 3.998550 |
| 9 | 4.721827 | -0.752946 | 0.960595 | 3.998550 |
| 10 | 16.109733 | -0.780709 | 0.978755 | 15.345610 |
| 11 | 21.904026 | -0.695009 | 0.981060 | 21.222181 |
| 12 | 23.746962 | -1.675293 | 0.957995 | 22.142041 |
| 13 | 23.746962 | -1.675293 | 0.957995 | 22.142041 |
| 14 | 23.981904 | -1.514886 | 0.955014 | 22.535166 |
| 15 | 28.568649 | -2.521295 | 0.927998 | 26.228893 |
| 16 | 28.568649 | -2.521295 | 0.927998 | 26.228893 |
| 17 | 29.981682 | -2.464786 | 0.892186 | 27.782634 |
| 18 | 42.899599 | -2.738701 | 0.817905 | 40.659601 |
| 19 | 47.841693 | -2.197941 | 0.823329 | 46.032064 |
| 20 | 47.841693 | -2.197941 | 0.823329 | 46.032064 |
| 21 | 51.114187 | -2.318611 | 0.482881 | 49.994574 |
| 22 | 51.114187 | -2.318611 | 0.482881 | 49.994574 |
| 23 | 62.490703 | -3.703309 | 0.808085 | 59.498114 |
| 24 | 62.490703 | -3.703309 | 0.808085 | 59.498114 |
| 25 | 75.989694 | -3.929923 | 0.146535 | 75.413823 |
| 26 | 81.429546 | 4.672079 | 0.163248 | 82.192254 |
| 27 | 81.429546 | 4.672078 | 0.163248 | 82.192254 |
| 28 | 88.865618 | -4.139694 | 0.300321 | 87.622383 |
| 29 | 105.139766 | 1.523578 | 0.197558 | 105.440761 |
| 30 | 114.258833 | -1.719390 | 0.693266 | 113.066839 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -16.715032
G0W0 LUMO energy (eV): 3.998550
G0W0 HOMO-LUMO gap (eV): 20.713582
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.3415408493
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.3415408493
Tr@RPA@G0W0 total energy = -109.2958276717
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.356551 | 9.702248 |
| 2 | 0.363903 | 9.902314 |
| 3 | 0.363903 | 9.902314 |
| 4 | 0.380974 | 10.366825 |
| 5 | 0.380974 | 10.366825 |
| 6 | 0.551255 | 15.000400 |
| 7 | 0.551255 | 15.000400 |
| 8 | 0.575955 | 15.672547 |
| 9 | 0.840745 | 22.877840 |
| 10 | 0.867993 | 23.619291 |
| 11 | 0.867993 | 23.619291 |
| 12 | 0.975362 | 26.540952 |
| 13 | 1.027254 | 27.952993 |
| 14 | 1.032271 | 28.089511 |
| 15 | 1.032271 | 28.089511 |
| 16 | 1.047879 | 28.514247 |
| 17 | 1.047879 | 28.514247 |
| 18 | 1.052417 | 28.637721 |
| 19 | 1.056235 | 28.741625 |
| 20 | 1.056235 | 28.741625 |
| 21 | 1.090049 | 29.661742 |
| 22 | 1.090673 | 29.678731 |
| 23 | 1.090673 | 29.678732 |
| 24 | 1.107044 | 30.124212 |
| 25 | 1.107044 | 30.124212 |
| 26 | 1.149541 | 31.280610 |
| 27 | 1.161798 | 31.614143 |
| 28 | 1.161798 | 31.614143 |
| 29 | 1.204631 | 32.779683 |
| 30 | 1.204631 | 32.779683 |
| 31 | 1.209388 | 32.909131 |
| 32 | 1.211874 | 32.976783 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 9.702248 eV
--------------------------------
6 -> 9 = -0.498621
7 -> 8 = -0.498621
--------------------------------
Excitation n. 2: 9.902314 eV
--------------------------------
5 -> 8 = 0.704354
--------------------------------
Excitation n. 3: 9.902314 eV
--------------------------------
5 -> 9 = 0.704354
--------------------------------
Excitation n. 4: 10.366825 eV
--------------------------------
6 -> 8 = -0.461600
6 -> 9 = -0.189201
7 -> 8 = 0.189201
7 -> 9 = -0.461600
--------------------------------
Excitation n. 5: 10.366825 eV
--------------------------------
6 -> 8 = 0.189201
6 -> 9 = -0.461600
7 -> 8 = 0.461600
7 -> 9 = 0.189201
--------------------------------
Excitation n. 6: 15.000400 eV
--------------------------------
4 -> 8 = -0.706179
--------------------------------
Excitation n. 7: 15.000400 eV
--------------------------------
4 -> 9 = -0.706179
--------------------------------
Excitation n. 8: 15.672547 eV
--------------------------------
5 -> 17 = 0.108913
6 -> 8 = 0.502272
7 -> 9 = -0.502272
6 <- 8 = -0.110890
7 <- 9 = 0.110890
--------------------------------
Excitation n. 9: 22.877840 eV
--------------------------------
5 -> 10 = -0.701277
--------------------------------
Excitation n. 10: 23.619291 eV
--------------------------------
7 -> 10 = -0.702058
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 20.713582 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
OK for data
2020-06-14 09:55:02 +02:00
1 9.702248 9.396470 -0.305778 1.031642
2 9.902314 9.576736 -0.325578 1.047858
3 9.902314 9.576736 -0.325578 1.047858
4 10.366825 10.045375 -0.321451 1.017147
5 10.366825 10.045375 -0.321451 1.017147
6 15.000400 14.738268 -0.262131 1.045491
7 15.000400 14.738269 -0.262131 1.045491
8 15.672547 15.080870 -0.591677 1.062003
9 22.877840 22.679976 -0.197864 1.026702
10 23.619291 23.520264 -0.099027 0.997097
Done with results
2020-06-10 22:46:47 +02:00
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.271618 | 7.391090 |
| 2 | 0.296571 | 8.070096 |
| 3 | 0.296571 | 8.070096 |
| 4 | 0.314610 | 8.560968 |
| 5 | 0.314610 | 8.560968 |
| 6 | 0.356551 | 9.702248 |
| 7 | 0.424452 | 11.549931 |
| 8 | 0.424452 | 11.549931 |
| 9 | 0.780147 | 21.228878 |
| 10 | 0.828058 | 22.532610 |
| 11 | 0.828058 | 22.532610 |
| 12 | 0.889673 | 24.209246 |
| 13 | 0.974822 | 26.526247 |
| 14 | 0.987445 | 26.869737 |
| 15 | 0.987445 | 26.869737 |
| 16 | 1.002829 | 27.288371 |
| 17 | 1.007803 | 27.423711 |
| 18 | 1.007803 | 27.423711 |
| 19 | 1.021855 | 27.806082 |
| 20 | 1.021855 | 27.806082 |
| 21 | 1.022359 | 27.819817 |
| 22 | 1.022359 | 27.819817 |
| 23 | 1.036149 | 28.195050 |
| 24 | 1.052417 | 28.637721 |
| 25 | 1.061539 | 28.885936 |
| 26 | 1.087258 | 29.585810 |
| 27 | 1.087258 | 29.585810 |
| 28 | 1.112203 | 30.264581 |
| 29 | 1.112203 | 30.264581 |
| 30 | 1.131771 | 30.797046 |
| 31 | 1.167755 | 31.776219 |
| 32 | 1.184526 | 32.232585 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 7.391090 eV
--------------------------------
6 -> 8 = -0.501505
7 -> 9 = 0.501505
--------------------------------
Excitation n. 2: 8.070096 eV
--------------------------------
5 -> 8 = -0.705010
--------------------------------
Excitation n. 3: 8.070096 eV
--------------------------------
5 -> 9 = 0.705010
--------------------------------
Excitation n. 4: 8.560968 eV
--------------------------------
6 -> 8 = 0.487805
6 -> 9 = -0.106914
7 -> 8 = 0.106914
7 -> 9 = 0.487805
--------------------------------
Excitation n. 5: 8.560968 eV
--------------------------------
6 -> 8 = -0.106914
6 -> 9 = -0.487805
7 -> 8 = 0.487805
7 -> 9 = -0.106914
--------------------------------
Excitation n. 6: 9.702248 eV
--------------------------------
6 -> 9 = 0.498621
7 -> 8 = 0.498621
--------------------------------
Excitation n. 7: 11.549931 eV
--------------------------------
4 -> 8 = -0.705031
--------------------------------
Excitation n. 8: 11.549931 eV
--------------------------------
4 -> 9 = -0.705031
--------------------------------
Excitation n. 9: 21.228878 eV
--------------------------------
4 -> 11 = 0.073107
4 -> 14 = 0.090851
5 -> 10 = -0.694269
--------------------------------
Excitation n. 10: 22.532610 eV
--------------------------------
3 -> 9 = 0.110162
7 -> 10 = -0.687100
7 -> 17 = 0.103955
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 20.713582 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
OK for data
2020-06-14 09:55:02 +02:00
1 7.391090 6.704841 -0.686248 1.436388
2 8.070096 7.644591 -0.425505 1.040354
3 8.070096 7.644591 -0.425505 1.040354
4 8.560968 8.160361 -0.400608 1.266499
5 8.560968 8.160361 -0.400608 1.266499
6 9.702248 9.396470 -0.305778 1.031642
7 11.549931 11.119614 -0.430317 1.049489
8 11.549931 11.119614 -0.430317 1.049489
9 21.228878 20.974575 -0.254303 1.024115
10 22.532610 22.326915 -0.205695 0.972247
Done with results
2020-06-10 22:46:47 +02:00
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.3041998280
Tr@BSE@G0W0 correlation energy (triplet) = -0.0613641004
Tr@BSE@G0W0 correlation energy = -0.3655639285
Tr@BSE@G0W0 total energy = -109.3198507509
-------------------------------------------------------------------------------
OK for data
2020-06-14 09:55:02 +02:00
Total CPU time for G0W0 = 2.326 seconds
Done with results
2020-06-10 22:46:47 +02:00
OK for data
2020-06-14 09:55:02 +02:00
Total CPU time for QuAcK = 2.449 seconds
Done with results
2020-06-10 22:46:47 +02:00
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