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BSEdyn/Data/N2_VTZ_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 10
------------------
s-type shell with K = 8
Exponents Contraction
11420.0000000000 0.0005230000
1712.0000000000 0.0040450000
389.3000000000 0.0207750000
110.0000000000 0.0807270000
35.5700000000 0.2330740000
12.5400000000 0.4335010000
4.6440000000 0.3474720000
0.5118000000 -0.0085080000
s-type shell with K = 8
Exponents Contraction
11420.0000000000 -0.0001150000
1712.0000000000 -0.0008950000
389.3000000000 -0.0046240000
110.0000000000 -0.0185280000
35.5700000000 -0.0573390000
12.5400000000 -0.1320760000
4.6440000000 -0.1725100000
0.5118000000 0.5999440000
s-type shell with K = 1
Exponents Contraction
1.2930000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1787000000 1.0000000000
p-type shell with K = 3
Exponents Contraction
26.6300000000 0.0146700000
5.9480000000 0.0917640000
1.7420000000 0.2986830000
p-type shell with K = 1
Exponents Contraction
0.5550000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1725000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.6540000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.4690000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.0930000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 8
Exponents Contraction
11420.0000000000 0.0005230000
1712.0000000000 0.0040450000
389.3000000000 0.0207750000
110.0000000000 0.0807270000
35.5700000000 0.2330740000
12.5400000000 0.4335010000
4.6440000000 0.3474720000
0.5118000000 -0.0085080000
s-type shell with K = 8
Exponents Contraction
11420.0000000000 -0.0001150000
1712.0000000000 -0.0008950000
389.3000000000 -0.0046240000
110.0000000000 -0.0185280000
35.5700000000 -0.0573390000
12.5400000000 -0.1320760000
4.6440000000 -0.1725100000
0.5118000000 0.5999440000
s-type shell with K = 1
Exponents Contraction
1.2930000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1787000000 1.0000000000
p-type shell with K = 3
Exponents Contraction
26.6300000000 0.0146700000
5.9480000000 0.0917640000
1.7420000000 0.2986830000
p-type shell with K = 1
Exponents Contraction
0.5550000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1725000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.6540000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.4690000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.0930000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
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
-----------------------------------------------------------------------
1-4 S 0.0000 0.0000 -1.0401 1.14200000e+04 5.23000000e-04
1.71200000e+03 4.04500000e-03
3.89300000e+02 2.07750000e-02
1.10000000e+02 8.07270000e-02
3.55700000e+01 2.33074000e-01
1.25400000e+01 4.33501000e-01
4.64400000e+00 3.47472000e-01
5.11800000e-01 -8.50800000e-03
1.14200000e+04 -1.15000000e-04
1.71200000e+03 -8.95000000e-04
3.89300000e+02 -4.62400000e-03
1.10000000e+02 -1.85280000e-02
3.55700000e+01 -5.73390000e-02
1.25400000e+01 -1.32076000e-01
4.64400000e+00 -1.72510000e-01
5.11800000e-01 5.99944000e-01
1.29300000e+00 1.00000000e+00
1.78700000e-01 1.00000000e+00
-----------------------------------------------------------------------
5-13 P 0.0000 0.0000 -1.0401 2.66300000e+01 1.46700000e-02
5.94800000e+00 9.17640000e-02
1.74200000e+00 2.98683000e-01
5.55000000e-01 1.00000000e+00
1.72500000e-01 1.00000000e+00
-----------------------------------------------------------------------
14-25 D 0.0000 0.0000 -1.0401 1.65400000e+00 1.00000000e+00
4.69000000e-01 1.00000000e+00
-----------------------------------------------------------------------
26-35 F 0.0000 0.0000 -1.0401 1.09300000e+00 1.00000000e+00
-----------------------------------------------------------------------
36-39 S 0.0000 0.0000 1.0401 1.14200000e+04 5.23000000e-04
1.71200000e+03 4.04500000e-03
3.89300000e+02 2.07750000e-02
1.10000000e+02 8.07270000e-02
3.55700000e+01 2.33074000e-01
1.25400000e+01 4.33501000e-01
4.64400000e+00 3.47472000e-01
5.11800000e-01 -8.50800000e-03
1.14200000e+04 -1.15000000e-04
1.71200000e+03 -8.95000000e-04
3.89300000e+02 -4.62400000e-03
1.10000000e+02 -1.85280000e-02
3.55700000e+01 -5.73390000e-02
1.25400000e+01 -1.32076000e-01
4.64400000e+00 -1.72510000e-01
5.11800000e-01 5.99944000e-01
1.29300000e+00 1.00000000e+00
1.78700000e-01 1.00000000e+00
-----------------------------------------------------------------------
40-48 P 0.0000 0.0000 1.0401 2.66300000e+01 1.46700000e-02
5.94800000e+00 9.17640000e-02
1.74200000e+00 2.98683000e-01
5.55000000e-01 1.00000000e+00
1.72500000e-01 1.00000000e+00
-----------------------------------------------------------------------
49-60 D 0.0000 0.0000 1.0401 1.65400000e+00 1.00000000e+00
4.69000000e-01 1.00000000e+00
-----------------------------------------------------------------------
61-70 F 0.0000 0.0000 1.0401 1.09300000e+00 1.00000000e+00
-----------------------------------------------------------------------
OK for data
2020-06-14 09:55:02 +02:00
210 significant shell pairs computed in 0.077857 seconds
Done with results
2020-06-10 22:46:47 +02:00
1
2
3
4
7
10
13
19
25
35
36
37
38
39
42
45
48
54
60
OK for data
2020-06-14 09:55:02 +02:00
Computed ERIs in 3.966071 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 = 1.098 seconds
Done with results
2020-06-10 22:46:47 +02:00
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -82.3044568777 | 1.483767 | 0.018127 |
| 2 | -119.0835344953 | 1.194854 | 0.281158 |
| 3 | -109.7069296212 | 0.166276 | 0.703259 |
| 4 | -109.5443735996 | 0.065441 | 0.770614 |
| 5 | -108.9929703778 | 0.005369 | 0.771067 |
| 6 | -108.9702964301 | 0.002159 | 0.770382 |
| 7 | -108.9826714448 | 0.000327 | 0.770395 |
| 8 | -108.9836720155 | 0.000041 | 0.770400 |
| 9 | -108.9834711587 | 0.000003 | 0.770399 |
| 10 | -108.9834823180 | 0.000001 | 0.770399 |
| 11 | -108.9834809587 | 0.000000 | 0.770399 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -194.1420745462
Kinetic energy = 108.7204014412
Potential energy = -302.8624759875
-----------------------------------------
Two-electron energy = 61.6028564060
Coulomb energy = 74.7031120194
Exchange energy = -13.1002556134
-----------------------------------------
Electronic energy = -132.5392181402
Nuclear repulsion = 23.5557371815
Hartree-Fock energy = -108.9834809587
-----------------------------------------
HF HOMO energy (eV) = -16.642013
HF LUMO energy (eV) = 4.321617
HF HOMO-LUMO gap (eV) = 20.963630
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
1 0.70418853 0.70423740 -0.02617844 -0.00217716 0.01137833
2 -0.00879875 -0.01028638 0.59967752 -0.64932401 0.26745215
3 0.03173423 0.03098347 0.08774307 -0.10613327 0.02626771
4 -0.00166187 -0.00447976 0.10532255 -0.27823693 0.29790701
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00542947 0.00451690 0.35193503 0.32554694 -0.70365027
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00119436 -0.00366796 0.10869615 0.13621320 -0.28912522
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000574 -0.00087315 0.02136323 0.08377819 -0.14910958
14 0.00104820 0.00097331 -0.00618918 -0.00386848 0.00459100
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00104820 0.00097331 -0.00618918 -0.00386848 0.00459100
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00181449 0.00203529 0.02350640 0.00194359 -0.02288242
20 0.00253820 0.00244493 -0.01118973 -0.01082277 -0.00821694
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00253820 0.00244493 -0.01118973 -0.01082277 -0.00821694
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00192938 0.00177442 0.01426397 0.00019156 -0.03051732
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00038592 0.00028823 0.00047031 0.00213273 0.00081398
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00038592 0.00028823 0.00047031 0.00213273 0.00081398
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00027106 0.00164341 0.01650389 0.00486169 -0.01095221
36 0.70418852 -0.70423740 -0.02617844 0.00217716 0.01137833
37 -0.00879875 0.01028638 0.59967752 0.64932401 0.26745215
38 0.03173423 -0.03098347 0.08774307 0.10613327 0.02626771
39 -0.00166187 0.00447976 0.10532255 0.27823693 0.29790701
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00542947 0.00451690 -0.35193503 0.32554694 0.70365027
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00119436 -0.00366796 -0.10869615 0.13621320 0.28912522
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00000574 -0.00087315 -0.02136323 0.08377819 0.14910958
49 0.00104820 -0.00097331 -0.00618918 0.00386848 0.00459100
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00104820 -0.00097331 -0.00618918 0.00386848 0.00459100
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00181449 -0.00203529 0.02350640 -0.00194359 -0.02288242
55 0.00253820 -0.00244493 -0.01118973 0.01082277 -0.00821694
56 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00253820 -0.00244493 -0.01118973 0.01082277 -0.00821694
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00192938 -0.00177442 0.01426397 -0.00019156 -0.03051732
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00038592 0.00028823 -0.00047031 0.00213273 -0.00081398
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00038592 0.00028823 -0.00047031 0.00213273 -0.00081398
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00027106 0.00164341 -0.01650389 0.00486169 0.01095221
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.03466143
2 0.00000000 0.00000000 0.00000000 0.00000000 0.17536356
3 0.00000000 0.00000000 0.00000000 0.00000000 0.57776286
4 0.00000000 0.00000000 0.00000000 0.00000000 -2.10957116
5 -0.14811805 0.61428877 -0.15689517 0.65068893 0.00000000
6 -0.61428878 -0.14811805 -0.65068893 -0.15689517 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.14802734
8 -0.06920169 0.28699961 -0.04841027 0.20077118 0.00000000
9 -0.28699961 -0.06920169 -0.20077119 -0.04841027 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.14369215
11 -0.04244938 0.17604996 -0.17306817 0.71776298 0.00000000
12 -0.17604996 -0.04244938 -0.71776298 -0.17306817 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.13884640
14 0.00000000 0.00000000 0.00000000 0.00000000 0.10165860
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00459370 0.01905142 0.00298457 -0.01237786 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.10165860
18 -0.01905142 -0.00459370 0.01237786 0.00298457 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.12322324
20 0.00000000 0.00000000 0.00000000 0.00000000 0.71115834
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00902057 0.03741094 -0.00052377 0.00217220 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.71115834
24 -0.03741094 -0.00902057 -0.00217220 -0.00052377 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.77185078
26 -0.00002755 0.00011425 -0.00968203 0.04015415 0.00000000
27 -0.00005110 -0.00001232 -0.01795748 -0.00432994 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.00650683
29 -0.00001232 0.00005110 -0.00432994 0.01795748 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00258355 0.01071472 -0.00450731 0.01869309 0.00000000
32 -0.00011425 -0.00002755 -0.04015415 -0.00968203 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00650683
34 -0.01071472 -0.00258355 -0.01869309 -0.00450731 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.02436777
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03466143
37 0.00000000 0.00000000 0.00000000 0.00000000 0.17536356
38 0.00000000 0.00000000 0.00000000 0.00000000 0.57776286
39 0.00000000 0.00000000 0.00000000 0.00000000 -2.10957116
40 -0.14811805 0.61428877 0.15689517 -0.65068893 0.00000000
41 -0.61428878 -0.14811805 0.65068893 0.15689517 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.14802734
43 -0.06920169 0.28699961 0.04841027 -0.20077118 0.00000000
44 -0.28699961 -0.06920169 0.20077119 0.04841027 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 0.14369215
46 -0.04244938 0.17604996 0.17306817 -0.71776298 0.00000000
47 -0.17604996 -0.04244938 0.71776298 0.17306817 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 0.13884640
49 0.00000000 0.00000000 0.00000000 0.00000000 0.10165860
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00459370 -0.01905142 0.00298457 -0.01237786 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.10165860
53 0.01905142 0.00459370 0.01237786 0.00298457 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.12322324
55 0.00000000 0.00000000 0.00000000 0.00000000 0.71115834
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00902057 -0.03741094 -0.00052377 0.00217220 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.71115834
59 0.03741094 0.00902057 -0.00217220 -0.00052377 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.77185078
61 -0.00002755 0.00011425 0.00968203 -0.04015415 0.00000000
62 -0.00005110 -0.00001232 0.01795748 0.00432994 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00650683
64 -0.00001232 0.00005110 0.00432994 -0.01795748 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.00258355 0.01071472 0.00450731 -0.01869309 0.00000000
67 -0.00011425 -0.00002755 0.04015415 0.00968203 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00650683
69 -0.01071472 -0.00258355 0.01869309 0.00450731 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.02436777
11 12 13 14 15
1 -0.04132606 0.00000000 0.00000000 -0.04699698 0.00000000
2 -0.44969017 0.00000000 0.00000000 -0.13360223 0.00000000
3 -0.23637171 0.00000000 0.00000000 -0.06622803 0.00000000
4 -4.59254351 0.00000000 0.00000000 -0.15848923 0.00000000
5 0.00000000 -0.01829626 -0.07588206 0.00000000 -0.07128342
6 0.00000000 -0.07588206 0.01829626 0.00000000 -0.29561843
7 -0.00629462 0.00000000 0.00000000 -0.06218270 0.00000000
8 0.00000000 -0.25180587 -1.04434180 0.00000000 -0.25814825
9 0.00000000 -1.04434179 0.25180587 0.00000000 -1.07056287
10 -0.12924032 0.00000000 0.00000000 -0.89108588 0.00000000
11 0.00000000 0.18573866 0.77033408 0.00000000 0.37930298
12 0.00000000 0.77033408 -0.18573866 0.00000000 1.57300186
13 -3.02827291 0.00000000 0.00000000 1.32606985 0.00000000
14 -0.04153257 0.00000000 0.00000000 0.01446706 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 -0.00336971 -0.01397556 0.00000000 -0.00228131
17 -0.04153257 0.00000000 0.00000000 0.01446706 0.00000000
18 0.00000000 -0.01397556 0.00336971 0.00000000 -0.00946079
19 -0.01942355 0.00000000 0.00000000 -0.05888084 0.00000000
20 -0.10976956 0.00000000 0.00000000 -0.08075505 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 -0.01336155 -0.05541579 0.00000000 0.04964101
23 -0.10976956 0.00000000 0.00000000 -0.08075505 0.00000000
24 0.00000000 -0.05541579 0.01336155 0.00000000 0.20586553
25 -0.52506896 0.00000000 0.00000000 0.04371409 0.00000000
26 0.00000000 0.06679146 0.27701145 0.00000000 0.05487900
27 0.00000000 0.12388329 -0.02987005 0.00000000 0.10178041
28 -0.02011393 0.00000000 0.00000000 0.09774015 0.00000000
29 0.00000000 0.02987005 0.12388329 0.00000000 0.02454264
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.02861637 0.11868376 0.00000000 0.03683147
32 0.00000000 0.27701145 -0.06679146 0.00000000 0.22758791
33 -0.02011393 0.00000000 0.00000000 0.09774015 0.00000000
34 0.00000000 0.11868376 -0.02861637 0.00000000 0.15274324
35 -0.09725663 0.00000000 0.00000000 0.25305586 0.00000000
36 0.04132606 0.00000000 0.00000000 -0.04699698 0.00000000
37 0.44969017 0.00000000 0.00000000 -0.13360223 0.00000000
38 0.23637171 0.00000000 0.00000000 -0.06622803 0.00000000
39 4.59254351 0.00000000 0.00000000 -0.15848923 0.00000000
40 0.00000000 -0.01829626 -0.07588206 0.00000000 0.07128342
41 0.00000000 -0.07588206 0.01829626 0.00000000 0.29561843
42 -0.00629462 0.00000000 0.00000000 0.06218270 0.00000000
43 0.00000000 -0.25180587 -1.04434180 0.00000000 0.25814825
44 0.00000000 -1.04434179 0.25180587 0.00000000 1.07056287
45 -0.12924032 0.00000000 0.00000000 0.89108588 0.00000000
46 0.00000000 0.18573866 0.77033408 0.00000000 -0.37930298
47 0.00000000 0.77033408 -0.18573866 0.00000000 -1.57300186
48 -3.02827291 0.00000000 0.00000000 -1.32606985 0.00000000
49 0.04153257 0.00000000 0.00000000 0.01446706 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00336971 0.01397556 0.00000000 -0.00228131
52 0.04153257 0.00000000 0.00000000 0.01446706 0.00000000
53 0.00000000 0.01397556 -0.00336971 0.00000000 -0.00946079
54 0.01942355 0.00000000 0.00000000 -0.05888084 0.00000000
55 0.10976956 0.00000000 0.00000000 -0.08075505 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.01336155 0.05541579 0.00000000 0.04964101
58 0.10976956 0.00000000 0.00000000 -0.08075505 0.00000000
59 0.00000000 0.05541579 -0.01336155 0.00000000 0.20586553
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45 0.00000000 3.66124338 0.00000000 0.00000000 -3.97405829
46 0.69356018 0.00000000 0.03142430 -0.13027672 0.00000000
47 -0.16747181 0.00000000 0.13027672 0.03142430 0.00000000
48 0.00000000 -1.24806922 0.00000000 0.00000000 0.01300204
49 0.00000000 -0.13394476 0.00000000 0.00000000 -0.30583099
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.27759628 0.00000000 -0.16163506 0.67009558 0.00000000
52 0.00000000 -0.13394476 0.00000000 0.00000000 -0.30583099
53 0.06703031 0.00000000 -0.67009558 -0.16163506 0.00000000
54 0.00000000 -1.38003610 0.00000000 0.00000000 -0.73215220
55 0.00000000 -1.71466759 0.00000000 0.00000000 -0.98455069
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.88671557 0.00000000 -0.28426230 1.17847519 0.00000000
58 0.00000000 -1.71466759 0.00000000 0.00000000 -0.98455069
59 -0.21411244 0.00000000 -1.17847519 -0.28426230 0.00000000
60 0.00000000 -2.13075866 0.00000000 0.00000000 0.91434345
61 3.27185707 0.00000000 -0.23804238 0.98685982 0.00000000
62 -0.35331891 0.00000000 -0.44133713 -0.10645579 0.00000000
63 0.00000000 -0.62762172 0.00000000 0.00000000 1.47710960
64 1.46321896 0.00000000 -0.10645579 0.44133713 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.17361204 0.00000000 0.28716081 -1.19049162 0.00000000
67 -0.79004510 0.00000000 -0.98685982 -0.23804238 0.00000000
68 0.00000000 -0.62762172 0.00000000 0.00000000 1.47710960
69 -0.28338843 0.00000000 1.19049162 0.28716081 0.00000000
70 0.00000000 -0.47383538 0.00000000 0.00000000 0.96421248
66 67 68 69 70
1 4.32561876 1.32647359 1.74052059 -2.61403782 7.21069214
2 14.22998812 4.08825870 9.04377011 -11.98922866 24.00185301
3 -2.35854556 -2.95670905 0.71046479 0.01525509 -0.76949212
4 1.68809870 5.37584296 0.88575241 -4.74213468 8.47640499
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 1.41280095 5.70372185 -0.63690160 -0.63501707 -4.89178655
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -2.60560811 -11.22127765 0.56416349 0.95100892 16.10236620
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.06112692 1.56476140 0.03672444 -1.13286099 3.14205915
14 -1.53043795 -0.94146160 -2.14604681 2.48324263 -1.74247810
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -1.53043795 -0.94146160 -2.14604681 2.48324263 -1.74247810
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -1.29177794 0.66165812 -2.13809134 2.48448924 -0.98150617
20 -1.85614347 -2.41643095 -1.23348690 2.22316344 -1.98505782
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -1.85614347 -2.41643095 -1.23348690 2.22316344 -1.98505782
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -3.16244190 -3.57796004 -0.97341995 1.94967916 4.32846872
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.80798552 1.95354080 -0.23533267 -0.24371433 -1.91109252
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.80798552 1.95354080 -0.23533267 -0.24371433 -1.91109252
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 1.01473303 5.59311294 -0.09276857 -0.53081909 -2.38291169
36 4.32561876 -1.32647359 1.74052059 2.61403782 -7.21069214
37 14.22998812 -4.08825870 9.04377011 11.98922866 -24.00185301
38 -2.35854556 2.95670905 0.71046479 -0.01525509 0.76949212
39 1.68809870 -5.37584296 0.88575241 4.74213468 -8.47640499
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -1.41280095 5.70372185 0.63690160 -0.63501707 -4.89178655
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 2.60560811 -11.22127765 -0.56416349 0.95100892 16.10236620
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.06112692 1.56476140 -0.03672444 -1.13286099 3.14205915
49 -1.53043795 0.94146160 -2.14604681 -2.48324263 1.74247810
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -1.53043795 0.94146160 -2.14604681 -2.48324263 1.74247810
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -1.29177794 -0.66165812 -2.13809134 -2.48448924 0.98150617
55 -1.85614347 2.41643095 -1.23348690 -2.22316344 1.98505782
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -1.85614347 2.41643095 -1.23348690 -2.22316344 1.98505782
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -3.16244190 3.57796004 -0.97341995 -1.94967916 -4.32846872
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.80798552 1.95354080 0.23533267 -0.24371433 -1.91109252
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.80798552 1.95354080 0.23533267 -0.24371433 -1.91109252
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -1.01473303 5.59311294 0.09276857 -0.53081909 -2.38291169
---------------------------------------
MO energies
---------------------------------------
1
1 -15.68397386
2 -15.68049672
3 -1.46843561
4 -0.77927548
5 -0.63283370
6 -0.61158271
7 -0.61158271
8 0.15881649
9 0.15881649
10 0.40163407
11 0.41421380
12 0.52748383
13 0.52748383
14 0.54076992
15 0.70652080
16 0.70652080
17 0.72944244
18 1.04766437
19 1.04766437
20 1.05999174
21 1.33699456
22 1.33699456
23 1.51085516
24 1.51085516
25 1.59438083
26 1.86590758
27 1.93163335
28 1.93163335
29 2.02946093
30 2.27254297
31 2.59223567
32 2.59223567
33 2.99659994
34 3.13230879
35 3.13230879
36 3.82669115
37 3.82669115
38 3.95871145
39 3.95871145
40 3.98174228
41 3.98174228
42 4.44404643
43 4.44404643
44 4.52304611
45 4.53817552
46 4.77046051
47 4.77046051
48 4.82899332
49 4.82899332
50 4.90578556
51 4.90578556
52 4.96267713
53 5.30181683
54 5.30181683
55 5.39420175
56 5.39420175
57 5.48904632
58 5.48904632
59 5.67487514
60 6.14358053
61 6.14358053
62 6.28961415
63 6.85031840
64 6.85031840
65 7.16002432
66 8.73453724
67 10.77008751
68 11.59918439
69 12.11303980
70 21.52193573
OK for data
2020-06-14 09:55:02 +02:00
Total CPU time for RHF = 0.363 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 = 4.565 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 | 0.770399 | 20.963630 |
| 2 | 0.812224 | 22.101742 |
| 3 | 0.812224 | 22.101742 |
| 4 | 0.842819 | 22.934276 |
| 5 | 0.842819 | 22.934276 |
| 6 | 0.990366 | 26.949235 |
| 7 | 1.023380 | 27.847577 |
| 8 | 1.023380 | 27.847577 |
| 9 | 1.034199 | 28.141999 |
| 10 | 1.034199 | 28.141999 |
| 11 | 1.035614 | 28.180492 |
| 12 | 1.035614 | 28.180492 |
| 13 | 1.062968 | 28.924829 |
| 14 | 1.069890 | 29.113194 |
| 15 | 1.139067 | 30.995579 |
| 16 | 1.159500 | 31.551614 |
| 17 | 1.159500 | 31.551614 |
| 18 | 1.168579 | 31.798661 |
| 19 | 1.168579 | 31.798662 |
| 20 | 1.175166 | 31.977898 |
| 21 | 1.175166 | 31.977898 |
| 22 | 1.185471 | 32.258301 |
| 23 | 1.196882 | 32.568814 |
| 24 | 1.206672 | 32.835212 |
| 25 | 1.315774 | 35.804036 |
| 26 | 1.315774 | 35.804036 |
| 27 | 1.318104 | 35.867423 |
| 28 | 1.336518 | 36.368518 |
| 29 | 1.341474 | 36.503358 |
| 30 | 1.341474 | 36.503358 |
| 31 | 1.343604 | 36.561338 |
| 32 | 1.347311 | 36.662189 |
-------------------------------------------------------------
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -426.782667 | 13.533360 | 0.833545 | -415.502004 |
| 2 | -426.688049 | 13.505069 | 0.833791 | -415.427643 |
| 3 | -39.958168 | 4.570567 | 0.738808 | -36.581397 |
| 4 | -21.205166 | 1.490302 | 0.912649 | -19.845043 |
| 5 | -17.220282 | 0.957128 | 0.931123 | -16.329078 |
| 6 | -16.642013 | -0.445406 | 0.943919 | -17.062440 |
| 7 | -16.642013 | -0.445406 | 0.943919 | -17.062440 |
| 8 | 4.321617 | -1.225976 | 0.955463 | 3.150242 |
| 9 | 4.321617 | -1.225976 | 0.955463 | 3.150242 |
| 10 | 10.929020 | -0.802625 | 0.978843 | 10.143376 |
| 11 | 11.271332 | -0.677416 | 0.982169 | 10.605995 |
| 12 | 14.353566 | -1.065152 | 0.975904 | 13.314080 |
| 13 | 14.353566 | -1.065152 | 0.975904 | 13.314080 |
| 14 | 14.715099 | -0.713826 | 0.980698 | 14.015051 |
| 15 | 19.225410 | -1.804522 | 0.949854 | 17.511378 |
| 16 | 19.225410 | -1.804522 | 0.949854 | 17.511378 |
| 17 | 19.849140 | -0.916361 | 0.971264 | 18.959111 |
| 18 | 28.508400 | -1.046108 | 0.704564 | 27.771349 |
| 19 | 28.508400 | -1.046108 | 0.704564 | 27.771349 |
| 20 | 28.843844 | -2.856975 | 0.911659 | 26.239258 |
| 21 | 36.381475 | -2.162150 | 0.560862 | 35.168807 |
| 22 | 36.381475 | -2.162150 | 0.560862 | 35.168807 |
| 23 | 41.112463 | -2.255244 | 0.853205 | 39.188277 |
| 24 | 41.112463 | -2.255244 | 0.853205 | 39.188277 |
| 25 | 43.385312 | -2.376992 | 0.304077 | 42.662524 |
| 26 | 50.773932 | -3.195835 | 0.279189 | 49.881688 |
| 27 | 52.562421 | -2.992977 | 0.553979 | 50.904375 |
| 28 | 52.562421 | -2.992977 | 0.553979 | 50.904375 |
| 29 | 55.224445 | -5.298389 | 0.136386 | 54.501818 |
| 30 | 61.839044 | -2.745417 | 0.081091 | 61.616416 |
| 31 | 70.538325 | -5.744135 | 0.194765 | 69.419568 |
| 32 | 70.538326 | -5.744135 | 0.194765 | 69.419568 |
| 33 | 81.541638 | -2.680653 | 0.181757 | 81.054411 |
| 34 | 85.234464 | -7.063990 | 0.204954 | 83.786671 |
| 35 | 85.234464 | -7.063990 | 0.204954 | 83.786671 |
| 36 | 104.129570 | -2.911242 | 0.139615 | 103.723117 |
| 37 | 104.129570 | -2.911242 | 0.139615 | 103.723117 |
| 38 | 107.722025 | 0.219160 | 0.356736 | 107.800207 |
| 39 | 107.722025 | 0.219160 | 0.356736 | 107.800207 |
| 40 | 108.348726 | -3.428376 | 0.233527 | 107.548109 |
| 41 | 108.348726 | -3.428376 | 0.233527 | 107.548109 |
| 42 | 120.928663 | -2.478034 | 0.324866 | 120.123633 |
| 43 | 120.928663 | -2.478034 | 0.324866 | 120.123633 |
| 44 | 123.078354 | -2.692674 | 0.453735 | 121.856592 |
| 45 | 123.490046 | -2.587678 | 0.181541 | 123.020276 |
| 46 | 129.810842 | -2.082308 | 0.076939 | 129.650632 |
| 47 | 129.810842 | -2.082308 | 0.076939 | 129.650632 |
| 48 | 131.403601 | -3.903954 | 0.512707 | 129.402015 |
| 49 | 131.403601 | -3.903954 | 0.512707 | 129.402015 |
| 50 | 133.493225 | -0.773691 | 0.058231 | 133.448172 |
| 51 | 133.493225 | -0.773691 | 0.058231 | 133.448172 |
| 52 | 135.041323 | 4.438825 | 0.179522 | 135.838189 |
| 53 | 144.269784 | -8.661457 | 0.110481 | 143.312862 |
| 54 | 144.269784 | -8.661457 | 0.110481 | 143.312862 |
| 55 | 146.783706 | -3.053662 | 0.152579 | 146.317781 |
| 56 | 146.783706 | -3.053662 | 0.152579 | 146.317781 |
| 57 | 149.364558 | -2.375762 | 0.533626 | 148.096791 |
| 58 | 149.364558 | -2.375762 | 0.533626 | 148.096791 |
| 59 | 154.421218 | -3.253161 | 0.081957 | 154.154598 |
| 60 | 167.175341 | -2.514992 | 0.221434 | 166.618435 |
| 61 | 167.175341 | -2.514992 | 0.221435 | 166.618435 |
| 62 | 171.149119 | -9.988714 | 0.127172 | 169.878829 |
| 63 | 186.406658 | -3.325837 | 0.134266 | 185.960113 |
| 64 | 186.406658 | -3.325837 | 0.134266 | 185.960113 |
| 65 | 194.834186 | -1.500570 | 0.078481 | 194.716420 |
| 66 | 237.678865 | 0.221111 | 0.128905 | 237.707367 |
| 67 | 293.069009 | -1.483307 | 0.458664 | 292.388669 |
| 68 | 315.629884 | -1.942785 | 0.287759 | 315.070831 |
| 69 | 329.612602 | -5.477901 | 0.324252 | 327.836380 |
| 70 | 585.641701 | -3.509488 | 0.104403 | 585.275301 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -17.062440
G0W0 LUMO energy (eV): 3.150242
G0W0 HOMO-LUMO gap (eV): 20.212682
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.4705896733
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.4705896733
Tr@RPA@G0W0 total energy = -109.4540706320
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.353068 | 9.607483 |
| 2 | 0.364675 | 9.923313 |
| 3 | 0.364675 | 9.923314 |
| 4 | 0.377380 | 10.269042 |
| 5 | 0.377380 | 10.269042 |
| 6 | 0.542092 | 14.751075 |
| 7 | 0.542092 | 14.751076 |
| 8 | 0.552887 | 15.044820 |
| 9 | 0.699191 | 19.025964 |
| 10 | 0.703836 | 19.152366 |
| 11 | 0.703836 | 19.152366 |
| 12 | 0.720578 | 19.607916 |
| 13 | 0.753592 | 20.506292 |
| 14 | 0.753592 | 20.506292 |
| 15 | 0.784868 | 21.357355 |
| 16 | 0.784868 | 21.357355 |
| 17 | 0.799999 | 21.769093 |
| 18 | 0.801162 | 21.800717 |
| 19 | 0.801162 | 21.800717 |
| 20 | 0.801672 | 21.814603 |
| 21 | 0.830332 | 22.594481 |
| 22 | 0.854779 | 23.259718 |
| 23 | 0.854779 | 23.259718 |
| 24 | 0.871994 | 23.728169 |
| 25 | 0.900842 | 24.513162 |
| 26 | 0.900842 | 24.513162 |
| 27 | 0.945402 | 25.725711 |
| 28 | 0.945402 | 25.725711 |
| 29 | 0.955241 | 25.993445 |
| 30 | 0.955908 | 26.011588 |
| 31 | 0.957045 | 26.042513 |
| 32 | 0.957045 | 26.042513 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 9.607483 eV
--------------------------------
6 -> 9 = -0.496324
7 -> 8 = 0.496324
--------------------------------
Excitation n. 2: 9.923313 eV
--------------------------------
5 -> 8 = 0.702034
5 -> 15 = 0.076112
--------------------------------
Excitation n. 3: 9.923314 eV
--------------------------------
5 -> 9 = 0.702034
5 -> 16 = -0.076112
--------------------------------
Excitation n. 4: 10.269042 eV
--------------------------------
6 -> 9 = -0.497299
7 -> 8 = -0.497299
--------------------------------
Excitation n. 5: 10.269042 eV
--------------------------------
6 -> 8 = 0.497299
7 -> 9 = -0.497299
--------------------------------
Excitation n. 6: 14.751075 eV
--------------------------------
4 -> 8 = -0.703271
--------------------------------
Excitation n. 7: 14.751076 eV
--------------------------------
4 -> 9 = 0.703271
--------------------------------
Excitation n. 8: 15.044820 eV
--------------------------------
4 -> 10 = 0.129096
5 -> 17 = 0.078902
5 -> 20 = -0.081112
6 -> 8 = 0.494507
7 -> 9 = 0.494507
6 <- 8 = -0.097992
7 <- 9 = -0.097992
--------------------------------
Excitation n. 9: 19.025964 eV
--------------------------------
5 -> 10 = -0.698790
5 -> 14 = 0.082555
--------------------------------
Excitation n. 10: 19.152366 eV
--------------------------------
7 -> 10 = 0.704047
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 20.212682 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
OK for data
2020-06-14 09:55:02 +02:00
1 9.607483 9.245842 -0.361641 1.037079
2 9.923313 9.502111 -0.421202 1.080279
3 9.923314 9.502111 -0.421202 1.080279
4 10.269042 9.851028 -0.418014 1.027153
5 10.269042 9.851028 -0.418014 1.027153
6 14.751075 14.454662 -0.296414 1.008636
7 14.751076 14.454662 -0.296414 1.008636
8 15.044820 14.589477 -0.455344 0.962794
9 19.025964 18.957066 -0.068898 0.937244
10 19.152366 19.051629 -0.100737 1.007678
Done with results
2020-06-10 22:46:47 +02:00
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.274279 | 7.463520 |
| 2 | 0.299078 | 8.138317 |
| 3 | 0.299078 | 8.138318 |
| 4 | 0.313059 | 8.518780 |
| 5 | 0.313059 | 8.518780 |
| 6 | 0.353068 | 9.607483 |
| 7 | 0.422015 | 11.483622 |
| 8 | 0.422015 | 11.483622 |
| 9 | 0.645891 | 17.575593 |
| 10 | 0.671445 | 18.270945 |
| 11 | 0.671445 | 18.270945 |
| 12 | 0.676579 | 18.410640 |
| 13 | 0.733209 | 19.951641 |
| 14 | 0.733209 | 19.951641 |
| 15 | 0.748216 | 20.360006 |
| 16 | 0.767507 | 20.884925 |
| 17 | 0.767619 | 20.887983 |
| 18 | 0.767619 | 20.887983 |
| 19 | 0.777543 | 21.158022 |
| 20 | 0.777543 | 21.158022 |
| 21 | 0.777602 | 21.159615 |
| 22 | 0.799999 | 21.769093 |
| 23 | 0.838352 | 22.812717 |
| 24 | 0.838352 | 22.812717 |
| 25 | 0.866594 | 23.581222 |
| 26 | 0.874169 | 23.787351 |
| 27 | 0.874169 | 23.787351 |
| 28 | 0.914295 | 24.879225 |
| 29 | 0.936795 | 25.491484 |
| 30 | 0.936795 | 25.491484 |
| 31 | 0.937183 | 25.502045 |
| 32 | 0.937183 | 25.502045 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 7.463520 eV
--------------------------------
6 -> 8 = 0.496876
6 -> 15 = 0.085894
7 -> 9 = 0.496876
7 -> 16 = -0.085894
--------------------------------
Excitation n. 2: 8.138317 eV
--------------------------------
5 -> 8 = -0.701104
5 -> 15 = -0.093800
--------------------------------
Excitation n. 3: 8.138318 eV
--------------------------------
5 -> 9 = -0.701104
5 -> 16 = 0.093800
--------------------------------
Excitation n. 4: 8.518780 eV
--------------------------------
6 -> 8 = -0.098070
6 -> 9 = 0.486294
6 -> 16 = -0.072562
7 -> 8 = 0.486294
7 -> 9 = 0.098070
7 -> 15 = 0.072562
--------------------------------
Excitation n. 5: 8.518780 eV
--------------------------------
6 -> 8 = 0.486294
6 -> 9 = 0.098070
6 -> 15 = 0.072562
7 -> 8 = 0.098070
7 -> 9 = -0.486294
7 -> 16 = 0.072562
--------------------------------
Excitation n. 6: 9.607483 eV
--------------------------------
6 -> 9 = 0.496324
7 -> 8 = -0.496324
--------------------------------
Excitation n. 7: 11.483622 eV
--------------------------------
4 -> 8 = 0.700316
4 -> 15 = 0.095386
--------------------------------
Excitation n. 8: 11.483622 eV
--------------------------------
4 -> 9 = 0.700316
4 -> 16 = -0.095386
--------------------------------
Excitation n. 9: 17.575593 eV
--------------------------------
4 -> 11 = 0.108049
5 -> 10 = 0.682622
6 -> 12 = 0.089661
7 -> 13 = -0.089661
--------------------------------
Excitation n. 10: 18.270945 eV
--------------------------------
5 -> 13 = 0.090731
7 -> 10 = -0.693060
7 -> 14 = 0.091353
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 20.212682 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
OK for data
2020-06-14 09:55:02 +02:00
1 7.463520 7.050947 -0.412573 1.308495
2 8.138317 7.661509 -0.476809 1.058529
3 8.138318 7.661509 -0.476809 1.058529
4 8.518780 8.120428 -0.398352 1.130919
5 8.518780 8.120428 -0.398352 1.130919
6 9.607483 9.245842 -0.361641 1.037079
7 11.483622 11.038830 -0.444792 1.019101
8 11.483622 11.038830 -0.444792 1.019101
9 17.575593 17.371140 -0.204453 0.878743
10 18.270945 18.124838 -0.146108 1.030999
Done with results
2020-06-10 22:46:47 +02:00
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.3780416634
Tr@BSE@G0W0 correlation energy (triplet) = -0.0878104090
Tr@BSE@G0W0 correlation energy = -0.4658520724
Tr@BSE@G0W0 total energy = -109.4493330311
-------------------------------------------------------------------------------
OK for data
2020-06-14 09:55:02 +02:00
Total CPU time for G0W0 = 64.499 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 = 70.726 seconds
Done with results
2020-06-10 22:46:47 +02:00
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