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sfBSE/output/H2/SF-BSE/h2_sf_bse_70.out

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H2 output
2021-01-19 14:09:55 +01:00
204 significant shell pairs computed in 0.000104 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.578563 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 7.4644181956
------------------
Nuclear repulsion energy = 0.1339689141
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.776 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9936989587 | -0.6217515179 | 1.000000 |
| 2 | -0.9992444735 | -0.6246882813 | 0.009622 |
| 3 | -0.9997785084 | -0.6250194268 | 0.003901 |
| 4 | -0.9998489878 | -0.6251080842 | 0.001557 |
| 5 | -0.9998593402 | -0.6251408330 | 0.000616 |
| 6 | -0.9998609073 | -0.6251537390 | 0.000243 |
| 7 | -0.9998611466 | -0.6251588742 | 0.000096 |
| 8 | -0.9998611832 | -0.6251609167 | 0.000038 |
| 9 | -0.9998611889 | -0.6251617277 | 0.000015 |
| 10 | -0.9998611897 | -0.6251620492 | 0.000006 |
| 11 | -0.9998611899 | -0.6251621766 | 0.000002 |
| 12 | -0.9998611899 | -0.6251622270 | 0.000001 |
| 13 | -0.9998611899 | -0.6251622469 | 0.000000 |
| 14 | -0.9998611899 | -0.6251622548 | 0.000000 |
| 15 | -0.9998611899 | -0.6251622579 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2677512797 au
One-electron a energy: -1.2677512797 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0002349293 au
Kinetic a energy: 1.0002349293 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.2679862090 au
Potential a energy: -2.2679862090 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1339211757 au
Two-electron aa energy: 0.1339211757 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7590834336 au
Hartree aa energy: 0.7590834336 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6251622579 au
Exchange a energy: -0.6251622579 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1338301040 au
Nuclear repulsion: 0.1339689141 au
UHF energy: -0.9998611899 au
-------------------------------------------------
UHF HOMO a energy: -13.528085 eV
UHF LUMO a energy: 5.900855 eV
UHF HOMOa-LUMOa gap: 19.428940 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.929716 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 0.000000 -0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.71092279 0.71882431 -0.01476749 -0.08653924 -0.06780883
2 -0.00353946 -0.00345230 -0.15195466 -0.18297124 0.00980542
3 -0.00632196 -0.00451034 1.68026575 1.95312536 -0.13135017
4 -0.00234442 -0.00146724 -1.28990587 -1.51539711 0.21263611
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00002274 -0.00004979 -0.06081100 0.08561423 -0.53515363
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00003106 0.00006534 0.21957561 -0.30915542 1.93270652
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00040627 -0.00046672 -0.10915323 0.15867406 -1.06311868
14 0.00052050 0.00049861 -0.01601375 -0.01761469 0.00026230
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00052050 0.00049861 -0.01601375 -0.01761469 0.00026230
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00053254 0.00048717 -0.01529805 -0.01851264 0.00050766
20 0.00078460 0.00056257 -0.17723891 -0.20892162 0.00683846
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00078460 0.00056257 -0.17723891 -0.20892162 0.00683846
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00079101 0.00055234 -0.18082589 -0.20438296 0.00596411
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000535 -0.00002281 -0.03981562 0.05594649 -0.34905439
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 0.00000535 -0.00002281 -0.03981562 0.05594649 -0.34905439
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00001021 -0.00004930 -0.08919077 0.12530019 -0.78055720
36 0.71092192 -0.71882538 -0.01476764 0.08653935 -0.06780901
37 -0.00353944 0.00345230 -0.15195465 0.18297124 0.00980551
38 -0.00632189 0.00451023 1.68026574 -1.95312536 -0.13135101
39 -0.00234464 0.00146749 -1.28990587 1.51539708 0.21263702
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00002272 -0.00004982 0.06081100 0.08561414 0.53515273
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00003114 0.00006545 -0.21957564 -0.30915508 -1.93270330
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00040619 -0.00046680 0.10915324 0.15867388 1.06311671
49 0.00052050 -0.00049861 -0.01601375 0.01761469 0.00026231
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00052050 -0.00049861 -0.01601375 0.01761469 0.00026231
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00053253 -0.00048717 -0.01529805 0.01851264 0.00050766
55 0.00078460 -0.00056256 -0.17723891 0.20892162 0.00683853
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00078460 -0.00056256 -0.17723891 0.20892162 0.00683853
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00079100 -0.00055233 -0.18082589 0.20438296 0.00596417
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00000534 -0.00002283 0.03981562 0.05594643 0.34905381
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 -0.00000534 -0.00002283 0.03981562 0.05594643 0.34905381
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00001018 -0.00004935 0.08919078 0.12530006 0.78055591
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.10458080
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01670169
3 0.00000000 0.00000000 0.00000000 0.00000000 0.18853514
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.33095449
5 0.45066297 -0.25774572 0.51423346 -0.02123280 0.00000000
6 0.25774572 0.45066297 -0.02123280 -0.51423346 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.47650134
8 -1.62687132 0.93044946 -1.85617442 0.07664179 0.00000000
9 -0.93044946 -1.62687132 0.07664179 1.85617442 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.71848051
11 0.92014767 -0.52625607 1.05689634 -0.04363945 0.00000000
12 0.52625607 0.92014767 -0.04363945 -1.05689634 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.03027668
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00018375
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00002740 0.00001567 0.00002933 -0.00000121 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00018375
18 -0.00001567 -0.00002740 -0.00000121 -0.00002933 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00063568
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.00912136
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00011457 -0.00006552 -0.00012072 0.00000498 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.00912136
24 0.00006552 0.00011457 0.00000498 0.00012072 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00544367
26 0.65599638 -0.37518117 0.74817068 -0.03089211 0.00000000
27 0.16778612 0.29337050 -0.01381537 -0.33459210 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.30897233
29 0.29337050 -0.16778612 0.33459210 -0.01381537 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.29337608 -0.16778931 0.33458610 -0.01381512 0.00000000
32 0.37518117 0.65599638 -0.03089211 -0.74817068 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.30897233
34 0.16778931 0.29337608 -0.01381512 -0.33458610 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.69071546
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.10458061
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01670166
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.18853482
39 0.00000000 0.00000000 0.00000000 0.00000000 0.33095406
40 0.45064998 -0.25773829 -0.51424859 0.02123342 0.00000000
41 0.25773829 0.45064998 0.02123342 0.51424859 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.47650242
43 -1.62682445 0.93042265 1.85622906 -0.07664404 0.00000000
44 -0.93042265 -1.62682445 -0.07664404 -1.85622906 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.71848441
46 0.92012095 -0.52624079 -1.05692720 0.04364072 0.00000000
47 0.52624079 0.92012095 0.04364072 1.05692720 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.03027878
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018375
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00002740 -0.00001567 0.00002933 -0.00000121 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018375
53 0.00001567 0.00002740 -0.00000121 -0.00002933 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00063568
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00912134
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00011457 0.00006553 -0.00012071 0.00000498 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00912134
59 -0.00006553 -0.00011457 0.00000498 0.00012071 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00544365
61 0.65597749 -0.37517036 -0.74819271 0.03089302 0.00000000
62 0.16778129 0.29336205 0.01381578 0.33460195 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.30897303
64 0.29336205 -0.16778129 -0.33460195 0.01381578 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.29336763 -0.16778448 -0.33459595 0.01381553 0.00000000
67 0.37517036 0.65597749 0.03089302 0.74819271 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.30897303
69 0.16778448 0.29336763 0.01381553 0.33459595 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.69071704
11 12 13 14 15
1 2.03129837 -2.06747054 0.05402920 0.00000000 0.00000000
2 0.90931741 -0.94546722 0.08143574 0.00000000 0.00000000
3 -4.67304670 4.91845699 -0.25786433 0.00000000 0.00000000
4 0.41597033 -0.61651917 0.09794838 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.69595924 -1.43422074
6 0.00000000 0.00000000 0.00000000 -1.43422074 0.69595924
7 0.01231005 0.02943186 -1.59911137 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 2.64239136 5.44539433
9 0.00000000 0.00000000 0.00000000 5.44539433 -2.64239136
10 -0.04950219 -0.11397063 6.06389811 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.50372263 -1.03806286
12 0.00000000 0.00000000 0.00000000 -1.03806286 0.50372263
13 -0.04543116 -0.05337481 -1.14227897 0.00000000 0.00000000
14 0.04305721 -0.04232264 -0.00051551 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00007432 0.00015316
17 0.04305721 -0.04232264 -0.00051551 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00015316 -0.00007432
19 0.04032365 -0.04586623 0.00040009 0.00000000 0.00000000
20 0.66817456 -0.70558693 0.02751257 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00047018 -0.00096895
23 0.66817456 -0.70558693 0.02751257 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00096895 0.00047018
25 0.68306466 -0.68640446 0.02212211 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -1.02859938 -2.11971979
27 0.00000000 0.00000000 0.00000000 -0.94796751 0.46000363
28 0.00884891 0.02065769 -1.05804495 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.46000363 -0.94796751
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.46000807 -0.94797667
32 0.00000000 0.00000000 0.00000000 -2.11971979 1.02859938
33 0.00884891 0.02065769 -1.05804495 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.94797667 0.46000807
35 0.02024685 0.04678499 -2.36591168 0.00000000 0.00000000
36 2.03126466 2.06750363 0.05402933 0.00000000 0.00000000
37 0.90930200 0.94548203 0.08143592 0.00000000 0.00000000
38 -4.67296660 -4.91853319 -0.25786495 0.00000000 0.00000000
39 0.41596028 0.61652595 0.09794862 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.69594637 -1.43419422
41 0.00000000 0.00000000 0.00000000 -1.43419422 0.69594637
42 -0.01231052 0.02943162 1.59910926 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 2.64234248 5.44529360
44 0.00000000 0.00000000 0.00000000 5.44529360 -2.64234248
45 0.04950401 -0.11396968 -6.06389007 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.50371327 -1.03804358
47 0.00000000 0.00000000 0.00000000 -1.03804358 0.50371327
48 0.04543203 -0.05337411 1.14227736 0.00000000 0.00000000
49 0.04305652 0.04232334 -0.00051551 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00007432 -0.00015316
52 0.04305652 0.04232334 -0.00051551 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00015316 0.00007432
54 0.04032290 0.04586689 0.00040009 0.00000000 0.00000000
55 0.66816308 0.70559784 0.02751265 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00047018 0.00096894
58 0.66816308 0.70559784 0.02751265 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00096894 -0.00047018
60 0.68305349 0.68641561 0.02212218 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -1.02858037 -2.11968061
62 0.00000000 0.00000000 0.00000000 -0.94794999 0.45999513
63 -0.00884924 0.02065752 1.05804356 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.45999513 -0.94794999
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.45999957 -0.94795915
67 0.00000000 0.00000000 0.00000000 -2.11968061 1.02858037
68 -0.00884924 0.02065752 1.05804356 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.94795915 0.45999957
70 -0.02024761 0.04678460 2.36590858 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.05991514 0.00000000 0.00000000
2 0.00000000 0.00000000 0.12420056 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.36162548 0.00000000 0.00000000
4 0.00000000 0.00000000 0.16384529 0.00000000 0.00000000
5 -1.50159702 -0.53184404 0.00000000 -0.00119322 -0.00169848
6 0.53184404 -1.50159702 0.00000000 -0.00169848 0.00119322
7 0.00000000 0.00000000 1.58672673 0.00000000 0.00000000
8 5.70278574 2.01984457 0.00000000 0.00462352 0.00658132
9 -2.01984457 5.70278574 0.00000000 0.00658132 -0.00462352
10 0.00000000 0.00000000 -6.03868673 0.00000000 0.00000000
11 -1.09050156 -0.38623995 0.00000000 -0.00103615 -0.00147489
12 0.38623995 -1.09050156 0.00000000 -0.00147489 0.00103615
13 0.00000000 0.00000000 1.18782358 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.00340633 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00016702 -0.00005916 0.00000000 -0.05986726 -0.08521760
17 0.00000000 0.00000000 -0.00340633 0.00000000 0.00000000
18 0.00005916 -0.00016702 0.00000000 -0.08521760 0.05986726
19 0.00000000 0.00000000 0.00332696 0.00000000 0.00000000
20 0.00000000 0.00000000 0.04742999 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00107315 0.00038009 0.00000000 0.43948567 0.62558253
23 0.00000000 0.00000000 0.04742999 0.00000000 0.00000000
24 -0.00038009 0.00107315 0.00000000 0.62558253 -0.43948567
25 0.00000000 0.00000000 0.00291973 0.00000000 0.00000000
26 -2.21876962 -0.78585625 0.00000000 -0.00173497 -0.00246963
27 0.35144560 -0.99226394 0.00000000 -0.00110445 0.00077590
28 0.00000000 0.00000000 1.04666099 0.00000000 0.00000000
29 -0.99226394 -0.35144560 0.00000000 -0.00077590 -0.00110445
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.99225377 -0.35144199 0.00000000 -0.00077359 -0.00110116
32 0.78585625 -2.21876962 0.00000000 -0.00246963 0.00173497
33 0.00000000 0.00000000 1.04666099 0.00000000 0.00000000
34 0.35144199 -0.99225377 0.00000000 -0.00110116 0.00077359
35 0.00000000 0.00000000 2.34004539 0.00000000 0.00000000
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46 -0.45825181 -0.13209128 0.00000000 0.00000000 0.00000000
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51 -0.00010347 -0.00002982 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.11098747 3.50552588 -3.51466996
53 0.00002982 -0.00010347 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.11748602 3.51263930 -3.50604579
55 0.00000000 0.00000000 -0.17682823 3.26850270 -3.27983030
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00008239 0.00002375 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.17682823 3.26850270 -3.27983030
59 -0.00002375 0.00008239 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.18246196 3.25643369 -3.29437165
61 -3.46411663 -0.99853308 0.00000000 0.00000000 0.00000000
62 0.44655757 -1.54920005 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.59597190 0.05099593 0.07404684
64 -1.54920005 -0.44655757 0.00000000 0.00000000 0.00000000
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66 -1.54921034 -0.44656053 0.00000000 0.00000000 0.00000000
67 0.99853308 -3.46411663 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.59597190 0.05099593 0.07404684
69 0.44656053 -1.54921034 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.56963671 0.11610730 0.16804990
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49729573 -0.53225449 -0.07383786 0.02418598 0.06190981
2 -0.01654046 -0.01249459 0.23893838 0.27019856 -0.03225040
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4 -0.60974708 -0.62729354 1.15506091 1.40887401 -0.24634145
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 -0.01929964 0.02327670 0.13803648 -0.18783882 1.09726815
14 -0.00652938 -0.00609204 0.01712614 0.01901814 -0.00106052
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00652938 -0.00609204 0.01712614 0.01901814 -0.00106052
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19 -0.00634222 -0.00631220 0.01635369 0.01996981 -0.00126042
20 -0.05733099 -0.05485621 0.21339564 0.24800189 -0.02015966
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23 -0.05733099 -0.05485621 0.21339564 0.24800189 -0.02015966
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25 -0.05827452 -0.05376495 0.21705348 0.24342767 -0.01950346
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00780294 0.00953158 0.05248053 -0.06918720 0.37849637
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6 7 8 9 10
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52 0.00000000 0.00000000 0.00000000 0.00000000 0.00078425
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11 12 13 14 15
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16 17 18 19 20
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63 -0.50281470 0.45789132 1.50598347 0.00000000 0.00000000
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70 -1.12275661 1.02209751 3.36800869 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.61543067 -26.24591470 -26.25783209
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34 -0.47299388 -1.53216987 0.00000000 0.00000000 0.00000000
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69 0.47304502 1.53233552 0.00000000 0.00000000 0.00000000
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---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.50276096
2 -0.49714796
3 0.21685243
4 0.26581943
5 0.46751283
6 0.47698910
7 0.47698910
8 0.47975114
9 0.47975114
10 0.50683607
11 1.12417381
12 1.12683974
13 1.80359795
14 1.82331137
15 1.82331137
16 1.82783968
17 1.82783968
18 1.86571987
19 2.06817113
20 2.06817113
21 2.06818704
22 2.06818704
23 2.06818740
24 2.06818740
25 2.06819463
26 2.06819463
27 2.06902051
28 2.07002084
29 3.05606534
30 3.05841571
31 4.40742133
32 4.42852190
33 4.42852190
34 4.43316993
35 4.43316993
36 4.47143870
37 6.05508209
38 6.05508209
39 6.05508255
40 6.05508255
41 6.05508395
42 6.05508395
43 6.05508412
44 6.05508412
45 6.05508628
46 6.05508628
47 6.05508644
48 6.05508644
49 6.05511553
50 6.05513552
51 8.12094471
52 8.12094471
53 8.12094984
54 8.12094984
55 8.12095013
56 8.12095013
57 8.12095055
58 8.12095055
59 8.12140663
60 8.12172902
61 9.63469560
62 9.63717822
63 9.69147613
64 9.69913709
65 9.69913709
66 9.70140602
67 9.70140602
68 9.72487797
69 22.39122416
70 22.44503564
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.03416643
2 0.05920950
3 0.33819590
4 0.36712422
5 0.53427711
6 0.54327055
7 0.54327055
8 0.54614420
9 0.54614420
10 0.57572774
11 1.21985945
12 1.22138071
13 1.87307879
14 1.89227444
15 1.89227444
16 1.89668587
17 1.89668587
18 1.93355755
19 2.11297641
20 2.11297641
21 2.11298577
22 2.11298577
23 2.11298579
24 2.11298579
25 2.11298608
26 2.11298608
27 2.11386279
28 2.11482412
29 3.13173454
30 3.13411782
31 4.45603060
32 4.47677235
33 4.47677235
34 4.48133882
35 4.48133882
36 4.51898891
37 6.08679645
38 6.08679645
39 6.08679662
40 6.08679662
41 6.08679829
42 6.08679829
43 6.08679846
44 6.08679846
45 6.08680096
46 6.08680096
47 6.08680113
48 6.08680113
49 6.08683000
50 6.08684861
51 8.16510508
52 8.16510508
53 8.16510938
54 8.16510938
55 8.16510947
56 8.16510947
57 8.16510974
58 8.16510974
59 8.16556717
60 8.16588117
61 9.69527103
62 9.69780482
63 9.73604771
64 9.74221051
65 9.74221051
66 9.74445369
67 9.74445369
68 9.76900688
69 22.40323046
70 22.45706214
Total CPU time for UHF = 1.227 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.787 seconds
************************************************
| One-shot G0W0 calculation |
| *** Unrestricted version *** |
************************************************
Tamm-Dancoff approximation activated!
-------------------------------------------------------------
RPA@UHF calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.730765 | 19.885139 |
| 2 | 0.734820 | 19.995469 |
| 3 | 0.793964 | 21.604856 |
| 4 | 0.797688 | 21.706207 |
| 5 | 0.978056 | 26.614265 |
| 6 | 0.978056 | 26.614265 |
| 7 | 0.978305 | 26.621026 |
| 8 | 0.978305 | 26.621026 |
| 9 | 0.981013 | 26.694716 |
| 10 | 0.985348 | 26.812678 |
| 11 | 1.040209 | 28.305535 |
| 12 | 1.040209 | 28.305535 |
| 13 | 1.043933 | 28.406874 |
| 14 | 1.043933 | 28.406874 |
| 15 | 1.053898 | 28.678036 |
| 16 | 1.057071 | 28.764379 |
| 17 | 1.625827 | 44.241016 |
| 18 | 1.626008 | 44.245940 |
| 19 | 1.702263 | 46.320935 |
| 20 | 1.702442 | 46.325806 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -13.680823 0.929716| 0.012683 -0.682216| 0.964767 0.984355| -13.668586 0.258174|
| 2| -13.528085 1.611172| 0.007854 -0.810892| 0.964490 0.981223| -13.520510 0.815506|
| 3| 5.900855 9.202779| -0.142139 -1.043208| 0.994464 0.968516| 5.759503 8.192416|
| 4| 7.233315 9.989959| -0.138328 -0.913577| 0.994836 0.971241| 7.095701 9.102655|
| 5| 12.721672 14.538421| -0.274873 -0.570753| 0.991023 0.977991| 12.449266 13.980229|
| 6| 12.979535 14.783145| -0.280482 -0.562572| 0.990929 0.978922| 12.701597 14.232430|
| 7| 12.979535 14.783145| -0.280482 -0.562572| 0.990929 0.978922| 12.701597 14.232430|
| 8| 13.054693 14.861341| -0.282926 -0.566177| 0.990847 0.978756| 12.774357 14.307192|
| 9| 13.054693 14.861341| -0.282926 -0.566177| 0.990847 0.978756| 12.774357 14.307192|
| 10| 13.791712 15.666350| -0.308842 -0.631941| 0.989945 0.973992| 13.485975 15.050844|
| 11| 30.590328 33.194066| -0.521184 -0.387061| 0.816980 0.614609| 30.164531 32.956175|
| 12| 30.662871 33.235462| -0.531055 -0.417928| 0.818260 0.618140| 30.228330 32.977124|
| 13| 49.078400 50.969070| -0.820634 -0.992251| 0.940080 0.927662| 48.306938 50.048597|
| 14| 49.614829 51.491410| -0.843636 -1.035668| 0.948875 0.933139| 48.814324 50.524988|
| 15| 49.614829 51.491410| -0.843636 -1.035668| 0.948875 0.933139| 48.814324 50.524988|
| 16| 49.738051 51.611451| -0.849433 -1.043666| 0.948155 0.932429| 48.932657 50.638307|
| 17| 49.738051 51.611451| -0.849433 -1.043666| 0.948155 0.932429| 48.932657 50.638307|
| 18| 50.768823 52.614781| -0.852637 -1.214946| 0.720279 0.814092| 50.154688 51.625703|
| 19| 56.277803 57.497017| -0.573311 -0.663142| 0.939104 0.944578| 55.739404 56.870628|
| 20| 56.277803 57.497017| -0.573311 -0.663142| 0.939104 0.944578| 55.739404 56.870628|
| 21| 56.278236 57.497271| -0.554546 -0.660215| 0.955860 0.944765| 55.748168 56.873523|
| 22| 56.278236 57.497271| -0.554546 -0.660215| 0.955860 0.944765| 55.748168 56.873523|
| 23| 56.278246 57.497272| -0.554367 -0.654466| 0.955849 0.951098| 55.748354 56.874810|
| 24| 56.278246 57.497272| -0.554367 -0.654466| 0.955849 0.951098| 55.748354 56.874810|
| 25| 56.278442 57.497280| -0.569358 -0.654280| 0.939937 0.951086| 55.743282 56.875003|
| 26| 56.278442 57.497280| -0.569358 -0.654280| 0.939937 0.951086| 55.743282 56.875003|
| 27| 56.300916 57.521136| -0.580421 -0.663525| 0.928716 0.941547| 55.761870 56.896396|
| 28| 56.328136 57.547296| -0.572235 -0.658608| 0.933869 0.941993| 55.793744 56.926892|
| 29| 83.159774 85.218837| 0.422522 0.269485| 0.734286 0.725023| 83.470026 85.414220|
| 30| 83.223731 85.283690| 0.435553 0.275018| 0.734606 0.721044| 83.543690 85.481990|
| 31| 119.932043 121.254769| -0.659575 -0.694450| 0.850352 0.894110| 119.371172 120.633854|
| 32| 120.506219 121.819181| -0.720144 -0.761318| 0.721140 0.837618| 119.986894 121.181487|
| 33| 120.506219 121.819181| -0.720144 -0.761318| 0.721140 0.837618| 119.986894 121.181487|
| 34| 120.632698 121.943440| -0.752256 -0.784932| 0.643143 0.791378| 120.148890 121.322262|
| 35| 120.632698 121.943440| -0.752256 -0.784932| 0.643143 0.791378| 120.148890 121.322262|
| 36| 121.674044 122.967952| -0.701651 -0.726635| 0.811191 0.741495| 121.104872 122.429156|
| 37| 164.767176 165.630168| -0.759076 -0.797425| 0.959938 0.957929| 164.038510 164.866291|
| 38| 164.767176 165.630168| -0.759076 -0.797425| 0.959938 0.957929| 164.038510 164.866291|
| 39| 164.767189 165.630172| -0.759090 -0.797425| 0.959915 0.957929| 164.038527 164.866296|
| 40| 164.767189 165.630172| -0.759090 -0.797425| 0.959915 0.957929| 164.038527 164.866296|
| 41| 164.767227 165.630218| -0.759371 -0.797769| 0.960126 0.958005| 164.038134 164.865952|
| 42| 164.767227 165.630218| -0.759371 -0.797769| 0.960126 0.958005| 164.038134 164.865952|
| 43| 164.767231 165.630223| -0.759371 -0.797768| 0.960126 0.958005| 164.038139 164.865957|
| 44| 164.767231 165.630223| -0.759371 -0.797768| 0.960126 0.958005| 164.038139 164.865957|
| 45| 164.767290 165.630290| -0.759618 -0.798031| 0.960145 0.958025| 164.037947 164.865757|
| 46| 164.767290 165.630290| -0.759618 -0.798031| 0.960145 0.958025| 164.037947 164.865757|
| 47| 164.767295 165.630295| -0.759617 -0.798031| 0.960145 0.958025| 164.037952 164.865762|
| 48| 164.767295 165.630295| -0.759617 -0.798031| 0.960145 0.958025| 164.037952 164.865762|
| 49| 164.768086 165.631081| -0.758688 -0.797184| 0.959377 0.957705| 164.040219 164.867613|
| 50| 164.768630 165.631587| -0.758755 -0.797243| 0.959440 0.957776| 164.040650 164.868007|
| 51| 220.982161 222.183826| -2.218990 -2.312321| 0.867573 0.860647| 219.057025 220.193734|
| 52| 220.982161 222.183826| -2.218990 -2.312321| 0.867573 0.860647| 219.057025 220.193734|
| 53| 220.982301 222.183943| -2.225792 -2.312262| 0.868013 0.860649| 219.050284 220.193898|
| 54| 220.982301 222.183943| -2.225792 -2.312262| 0.868013 0.860649| 219.050284 220.193898|
| 55| 220.982309 222.183946| -2.225787 -2.319795| 0.868013 0.861556| 219.050297 220.185313|
| 56| 220.982309 222.183946| -2.225787 -2.319795| 0.868013 0.861556| 219.050297 220.185313|
| 57| 220.982320 222.183953| -2.218942 -2.319791| 0.867575 0.861556| 219.057221 220.185323|
| 58| 220.982320 222.183953| -2.218942 -2.319791| 0.867575 0.861556| 219.057221 220.185323|
| 59| 220.994731 222.196400| -2.216346 -2.308369| 0.866061 0.856848| 219.075240 220.218480|
| 60| 221.003503 222.204945| -2.217819 -2.310186| 0.866577 0.858063| 219.081593 220.222659|
| 61| 262.173421 263.821763| -2.691680 -2.758870| 0.893764 0.892541| 259.767694 261.359358|
| 62| 262.240977 263.890710| -2.700004 -2.799143| 0.892912 0.890498| 259.830111 261.398078|
| 63| 263.718498 264.931353| -1.751281 -1.894841| 0.926999 0.921090| 262.095062 263.186034|
| 64| 263.926963 265.099051| -1.700313 -1.768128| 0.928830 0.925638| 262.347663 263.462406|
| 65| 263.926963 265.099051| -1.700313 -1.768128| 0.928830 0.925638| 262.347663 263.462406|
| 66| 263.988704 265.160091| -1.704627 -1.772579| 0.928509 0.925302| 262.405942 263.519920|
| 67| 263.988704 265.160091| -1.704627 -1.772579| 0.928509 0.925302| 262.405942 263.519920|
| 68| 264.627408 265.828217| -1.817077 -1.931153| 0.921036 0.916456| 262.953815 264.058401|
| 69| 609.296244 609.622952| -0.952188 -0.956023| 0.966341 0.966079| 608.376106 608.699358|
| 70| 610.760529 611.087787| -1.008060 -1.012354| 0.962272 0.961968| 609.790501 610.113935|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.258174 eV
UG0W0 HOMO-LUMO gap : 0.258174 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028135 au
RPA@UG0W0 correlation energy: -0.028274 au
GM@UG0W0 total energy : -1.053990 au
GM@UG0W0 correlation energy: -0.054128 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.024204 | 0.658636 |
| 2 | 0.024260 | 0.660139 |
| 3 | 0.378769 | 10.306825 |
| 4 | 0.379046 | 10.314372 |
| 5 | 0.454229 | 12.360197 |
| 6 | 0.454344 | 12.363325 |
| 7 | 0.586210 | 15.951579 |
| 8 | 0.586845 | 15.968876 |
| 9 | 0.598610 | 16.289006 |
| 10 | 0.598610 | 16.289006 |
| 11 | 0.598658 | 16.290321 |
| 12 | 0.598658 | 16.290321 |
| 13 | 0.708603 | 19.282057 |
| 14 | 0.709662 | 19.310895 |
| 15 | 0.887351 | 24.146059 |
| 16 | 0.887816 | 24.158691 |
| 17 | 0.892710 | 24.291877 |
| 18 | 0.892710 | 24.291877 |
| 19 | 0.892767 | 24.293436 |
| 20 | 0.892767 | 24.293436 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.658636 eV f = 0.0000 <S**2> = 0.0031
-------------------------------------------------------------
1A -> 2B = -0.639945
1A -> 4B = -0.261398
2A -> 1B = -0.644999
2A -> 3B = -0.311232
-------------------------------------------------------------
Excitation n. 2: 0.660139 eV f = 0.0000 <S**2> = 1.9969
-------------------------------------------------------------
1A -> 1B = 0.633023
1A -> 3B = 0.306664
2A -> 2B = 0.652387
2A -> 4B = 0.265094
-------------------------------------------------------------
Excitation n. 3: 10.306825 eV f = 0.0000 <S**2> = 0.3002
-------------------------------------------------------------
1A -> 2B = -0.610230
1A -> 4B = -0.138424
2A -> 1B = 0.754675
2A -> 3B = -0.184335
-------------------------------------------------------------
Excitation n. 4: 10.314372 eV f = 0.0000 <S**2> = 0.2899
-------------------------------------------------------------
1A -> 1B = -0.762856
1A -> 3B = 0.164787
2A -> 2B = 0.608142
2A -> 4B = 0.125526
-------------------------------------------------------------
Excitation n. 5: 12.360197 eV f = 0.0000 <S**2> = 0.9321
-------------------------------------------------------------
1A -> 1B = 0.119985
1A -> 3B = -0.658594
2A -> 2B = 0.448150
2A -> 4B = -0.567430
-------------------------------------------------------------
Excitation n. 6: 12.363325 eV f = 0.0000 <S**2> = 0.9128
-------------------------------------------------------------
1A -> 2B = 0.463438
1A -> 4B = -0.544532
2A -> 1B = 0.108402
2A -> 3B = -0.669518
-------------------------------------------------------------
Excitation n. 7: 15.951579 eV f = 0.0000 <S**2> = 0.9466
-------------------------------------------------------------
1A -> 4B = 0.387039
1A -> 10B = 0.561572
2A -> 3B = -0.327245
2A -> 5B = -0.647674
-------------------------------------------------------------
Excitation n. 8: 15.968876 eV f = 0.0000 <S**2> = 0.9430
-------------------------------------------------------------
1A -> 3B = -0.340647
1A -> 5B = -0.632977
2A -> 4B = 0.381978
2A -> 10B = 0.573160
-------------------------------------------------------------
Excitation n. 9: 16.289006 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.690031
2A -> 6B = 0.412164
2A -> 7B = 0.584933
-------------------------------------------------------------
Excitation n. 10: 16.289006 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.690031
2A -> 6B = -0.584933
2A -> 7B = 0.412164
-------------------------------------------------------------
Excitation n. 11: 16.290321 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.632085
1A -> 7B = 0.302161
2A -> 9B = 0.708765
-------------------------------------------------------------
Excitation n. 12: 16.290321 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.302161
1A -> 7B = 0.632085
2A -> 8B = 0.708765
-------------------------------------------------------------
Excitation n. 13: 19.282057 eV f = 0.0000 <S**2> = 0.8525
-------------------------------------------------------------
1A -> 3B = 0.558728
1A -> 5B = -0.368749
2A -> 4B = -0.651987
2A -> 10B = 0.352277
-------------------------------------------------------------
Excitation n. 14: 19.310895 eV f = 0.0000 <S**2> = 0.8531
-------------------------------------------------------------
1A -> 4B = 0.667583
1A -> 10B = -0.340587
2A -> 3B = -0.544536
2A -> 5B = 0.372881
-------------------------------------------------------------
Excitation n. 15: 24.146059 eV f = 0.0000 <S**2> = 0.9983
-------------------------------------------------------------
1A -> 5B = 0.667619
2A -> 10B = 0.730679
-------------------------------------------------------------
Excitation n. 16: 24.158691 eV f = 0.0000 <S**2> = 0.9981
-------------------------------------------------------------
1A -> 10B = -0.744822
2A -> 5B = -0.651632
-------------------------------------------------------------
Excitation n. 17: 24.291877 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.641234
1A -> 7B = 0.308715
2A -> 9B = -0.701609
-------------------------------------------------------------
Excitation n. 18: 24.291877 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.308715
1A -> 7B = -0.641234
2A -> 8B = 0.701609
-------------------------------------------------------------
Excitation n. 19: 24.293436 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.714820
2A -> 6B = 0.279753
2A -> 7B = 0.637970
-------------------------------------------------------------
Excitation n. 20: 24.293436 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.714820
2A -> 6B = -0.637970
2A -> 7B = 0.279753
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = 0.0000000000
Tr@BSE@UG0W0 total energy = -0.9998611899
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.519 seconds
Total CPU time for QuAcK = 18.311 seconds
Reference in New Issue Copy Permalink