862 lines
47 KiB
Plaintext
862 lines
47 KiB
Plaintext
15 significant shell pairs computed in 0.000024 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 0.006419 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 1
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----------------------
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----------------------
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Number of spin-up electron 3
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Number of spin-down electron 1
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Total number of electron 4
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 4.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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------------------
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Nuclear repulsion energy = 0.0000000000
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 5
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------------------
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s-type shell with K = 6
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Exponents Contraction
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1264.5856900000 0.0019447576
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189.9368060000 0.0148350520
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43.1590890000 0.0720905463
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12.0986627000 0.2371541500
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3.8063232200 0.4691986519
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1.2728903000 0.3565202279
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s-type shell with K = 3
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Exponents Contraction
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3.1964630980 -0.1126487285
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0.7478133038 -0.2295064079
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0.2199663302 1.1869167640
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s-type shell with K = 1
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Exponents Contraction
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0.0823099007 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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3.1964630980 0.0559801998
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0.7478133038 0.2615506110
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0.2199663302 0.7939723389
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p-type shell with K = 1
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Exponents Contraction
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0.0823099007 1.0000000000
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------------------
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Number of shells 5
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------------------
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------------------
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Number of basis functions 9
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.001 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -14.2683005477 | -2.9787752533 | 1.000000 |
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| 2 | -14.4747815593 | -2.8292177722 | 0.066894 |
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| 3 | -14.5023807587 | -2.7704883353 | 0.026887 |
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| 4 | -14.5059661937 | -2.7516126403 | 0.010607 |
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| 5 | -14.5064623932 | -2.7452190525 | 0.004225 |
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| 6 | -14.5065364341 | -2.7429537702 | 0.001702 |
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| 7 | -14.5065481942 | -2.7421253272 | 0.000693 |
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| 8 | -14.5065501458 | -2.7418146328 | 0.000284 |
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| 9 | -14.5065504787 | -2.7416955790 | 0.000117 |
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| 10 | -14.5065505365 | -2.7416491031 | 0.000049 |
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| 11 | -14.5065505466 | -2.7416306708 | 0.000020 |
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| 12 | -14.5065505484 | -2.7416232638 | 0.000008 |
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| 13 | -14.5065505487 | -2.7416202554 | 0.000004 |
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| 14 | -14.5065505487 | -2.7416190232 | 0.000001 |
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| 15 | -14.5065505488 | -2.7416185151 | 0.000001 |
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| 16 | -14.5065505488 | -2.7416183045 | 0.000000 |
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| 17 | -14.5065505488 | -2.7416182169 | 0.000000 |
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| 18 | -14.5065505488 | -2.7416181804 | 0.000000 |
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----------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -18.9311388489 au
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One-electron a energy: -10.9912119254 au
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One-electron b energy: -7.9399269235 au
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Kinetic energy: 14.5581042187 au
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Kinetic a energy: 7.7845609916 au
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Kinetic b energy: 6.7735432271 au
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Potential energy: -33.4892430677 au
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Potential a energy: -18.7757729170 au
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Potential b energy: -14.7134701506 au
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-------------------------------------------------
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Two-electron energy: 4.4245883002 au
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Two-electron aa energy: 1.1932335903 au
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Two-electron ab energy: 3.2313547098 au
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Two-electron bb energy: -0.0000000000 au
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Coulomb energy: 7.1662064805 au
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Coulomb aa energy: 2.7997525862 au
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Coulomb ab energy: 3.2313547098 au
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Coulomb bb energy: 1.1350991845 au
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Exchange energy: -2.7416181804 au
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Exchange a energy: -1.6065189959 au
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Exchange b energy: -1.1350991845 au
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-------------------------------------------------
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Electronic energy: -14.5065505488 au
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Nuclear repulsion: 0.0000000000 au
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UHF energy: -14.5065505488 au
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-------------------------------------------------
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UHF HOMO a energy: -6.448888 eV
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UHF LUMO a energy: 1.306653 eV
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UHF HOMOa-LUMOa gap: 7.755541 eV
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-------------------------------------------------
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UHF HOMO b energy: -128.126774 eV
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UHF LUMO b energy: 0.905888 eV
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UHF HOMOb-LUMOb gap : 129.032662 eV
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-------------------------------------------------
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S (exact) : 3.000000
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S : 3.000000
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<S**2> (exact) : 2.000000
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<S**2> : 2.000000
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-------------------------------------------------
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Dipole moment (Debye)
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X Y Z Tot.
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0.000000 0.000000 0.000000 0.000000
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-------------------------------------------------
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-----------------------------------------
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UHF spin-up orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 0.99757840 0.22433488 0.00000000 0.00000000 0.00000000
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2 0.01808137 -0.35232022 0.00000000 0.00000000 0.00000000
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3 -0.00536995 -0.70063716 0.00000000 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.54100043 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.31596489 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.31596489
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7 0.00000000 0.00000000 0.55363102 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.76062732 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.76062732
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6 7 8 9
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1 0.00000000 -0.00978672 0.00000000 0.00000000
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2 0.00000000 -2.00710392 0.00000000 0.00000000
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3 0.00000000 1.92140978 0.00000000 0.00000000
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4 1.23203786 0.00000000 0.00000000 0.00000000
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5 0.00000000 0.00000000 1.30796213 0.00000000
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6 0.00000000 0.00000000 0.00000000 -1.30796213
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7 -1.22641406 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 -1.10997515 0.00000000
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9 0.00000000 0.00000000 0.00000000 1.10997515
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-----------------------------------------
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UHF spin-down orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 0.99781793 -0.22129021 0.00000000 0.00000000 0.00000000
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2 0.01770722 -0.02073422 0.00000000 0.00000000 0.00000000
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3 -0.00612257 1.04026495 0.00000000 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.14992376
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5 0.00000000 0.00000000 0.18433616 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 -0.18433616 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.89345934
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8 0.00000000 0.00000000 0.86723241 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 -0.86723241 0.00000000
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6 7 8 9
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1 0.00000000 0.00000000 0.03121870 0.00000000
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2 0.00000000 0.00000000 -2.03768966 0.00000000
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3 0.00000000 0.00000000 1.76083735 0.00000000
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4 0.00000000 0.00000000 0.00000000 1.33720665
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5 0.00000000 1.33289869 0.00000000 0.00000000
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6 -1.33289869 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 -1.00614569
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8 0.00000000 -1.02883755 0.00000000 0.00000000
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9 1.02883755 0.00000000 0.00000000 0.00000000
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---------------------------------------
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UHF spin-up orbital energies
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---------------------------------------
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1
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1 -4.74712623
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2 -0.38927144
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3 -0.23699228
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4 0.04801861
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5 0.04801861
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6 0.39370429
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7 0.40988917
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8 0.43513793
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9 0.43513793
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---------------------------------------
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UHF spin-down orbital energies
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---------------------------------------
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1
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1 -4.70857214
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2 0.03329078
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3 0.12673660
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4 0.12673660
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5 0.15961122
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6 0.47922277
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7 0.47922277
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8 0.49186355
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9 0.51235951
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Total CPU time for UHF = 0.001 seconds
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AO to MO transformation... Please be patient
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Total CPU time for AO to MO transformation = 0.001 seconds
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*************************************************
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| Self-consistent unrestricted qsGW calculation |
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*************************************************
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!! ERIs in MO basis will be overwritten in qsUGW !!
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Tamm-Dancoff approximation activated!
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--------------------------------------------------------------------------------------------------------------------------------
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Self-consistent qsG0W0 calculation
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--------------------------------------------------------------------------------------------------------------------------------
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| | e_HF | Sig_c | Z | e_QP |
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| #| up dw | up dw | up dw | up dw |
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--------------------------------------------------------------------------------------------------------------------------------
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| 1| -129.175884 -128.126774| 2.977743 2.872275| 0.892301 0.897159| -126.203238 -125.258995|
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| 2| -10.592615 0.905888| 0.005546 -1.349534| 0.969734 0.965457| -10.575544 0.124917|
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| 3| -6.448888 3.448678| 0.097358 -0.633973| 0.979999 0.970408| -6.280709 2.938554|
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| 4| 1.306653 3.448678| 0.098062 -1.070070| 0.984833 0.970408| 1.183818 2.938554|
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| 5| 1.306653 4.343243| -0.657273 -1.500953| 0.984833 0.985031| 1.183818 4.057755|
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| 6| 10.713239 13.040316| -0.657273 -1.500953| 0.978456 0.791743| 10.492473 11.894246|
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| 7| 11.153652 13.040316| 0.109505 -0.173766| 0.966367 0.791743| 10.735012 11.894246|
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| 8| 11.840706 13.384289| 0.006963 -0.258446| 0.945109 0.916762| 11.034357 12.282366|
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| 9| 11.840706 13.942012| 0.006963 -0.258446| 0.945109 0.926119| 11.034357 12.879277|
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--------------------------------------------------------------------------------------------------------------------------------
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Iteration 0
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max(|FPS - SPF|) = 1.00000
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--------------------------------------------------------------------------------------------------------------------------------
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qsUGW HOMO energy: -6.280709 eV
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qsUGW LUMO energy: 0.124917 eV
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qsUGW HOMO-LUMO gap : 6.405626 eV
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--------------------------------------------------------------------------------------------------------------------------------
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qsUGW total energy: -14.411601 au
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qsUGW exchange energy: -2.741173 au
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qsUGW correlation energy: 0.094347 au
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RPA@qsUGW correlation energy: -0.011804 au
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--------------------------------------------------------------------------------------------------------------------------------
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--------------------------------------------------------------------------------------------------------------------------------
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Self-consistent qsG1W1 calculation
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--------------------------------------------------------------------------------------------------------------------------------
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| | e_HF | Sig_c | Z | e_QP |
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| #| up dw | up dw | up dw | up dw |
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--------------------------------------------------------------------------------------------------------------------------------
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| 1| -129.175884 -128.126774| 3.054765 2.938185| 0.887795 0.893593| -126.137400 -125.190096|
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| 2| -10.592615 0.905888| -0.013098 -1.370382| 0.968444 0.961602| -10.577414 0.129595|
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| 3| -6.448888 3.448678| 0.106614 -0.628145| 0.979140 0.964295| -6.277680 2.976413|
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| 4| 1.306653 3.448678| 0.102499 -1.082212| 0.982914 0.964295| 1.188437 2.976413|
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| 5| 1.306653 4.343243| -0.656167 -1.530222| 0.982914 0.981301| 1.188437 4.052065|
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| 6| 10.713239 13.040316| -0.656167 -1.530222| 0.976627 0.787272| 10.485724 11.852086|
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| 7| 11.153652 13.040316| 0.105195 -0.181755| 0.966480 0.787272| 10.726198 11.852086|
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| 8| 11.840706 13.384289| 0.007771 -0.208912| 0.946420 0.917289| 11.031888 12.257301|
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| 9| 11.840706 13.942012| 0.007771 -0.208912| 0.946420 0.922262| 11.031888 12.862095|
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--------------------------------------------------------------------------------------------------------------------------------
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Iteration 1
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max(|FPS - SPF|) = 1.00000
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--------------------------------------------------------------------------------------------------------------------------------
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qsUGW HOMO energy: -6.277680 eV
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qsUGW LUMO energy: 0.129595 eV
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qsUGW HOMO-LUMO gap : 6.407275 eV
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--------------------------------------------------------------------------------------------------------------------------------
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qsUGW total energy: -14.409908 au
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qsUGW exchange energy: -2.740808 au
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qsUGW correlation energy: 0.096814 au
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RPA@qsUGW correlation energy: -0.012140 au
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--------------------------------------------------------------------------------------------------------------------------------
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--------------------------------------------------------------------------------------------------------------------------------
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Self-consistent qsG2W2 calculation
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--------------------------------------------------------------------------------------------------------------------------------
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| | e_HF | Sig_c | Z | e_QP |
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| #| up dw | up dw | up dw | up dw |
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--------------------------------------------------------------------------------------------------------------------------------
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| 1| -129.175884 -128.126774| 3.056071 2.938916| 0.887710 0.893539| -126.126709 -125.176228|
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| 2| -10.592615 0.905888| -0.010701 -1.370103| 0.968367 0.961564| -10.576721 0.134925|
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| 3| -6.448888 3.448678| 0.107367 -0.627272| 0.979139 0.963936| -6.273087 2.981952|
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| 4| 1.306653 3.448678| 0.102382 -1.080356| 0.982920 0.963936| 1.192475 2.981952|
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| 5| 1.306653 4.343243| -0.655420 -1.511528| 0.982920 0.981393| 1.192475 4.055177|
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| 6| 10.713239 13.040316| -0.655420 -1.511528| 0.976611 0.800139| 10.489630 11.866355|
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| 7| 11.153652 13.040316| 0.105123 -0.181922| 0.966562 0.800139| 10.727031 11.866355|
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| 8| 11.840706 13.384289| 0.007658 -0.212980| 0.946420 0.917551| 11.036079 12.262206|
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| 9| 11.840706 13.942012| 0.007658 -0.212980| 0.946420 0.921827| 11.036079 12.869227|
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--------------------------------------------------------------------------------------------------------------------------------
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Iteration 2
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max(|FPS - SPF|) = 0.00017
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--------------------------------------------------------------------------------------------------------------------------------
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qsUGW HOMO energy: -6.273087 eV
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qsUGW LUMO energy: 0.134925 eV
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qsUGW HOMO-LUMO gap : 6.408012 eV
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--------------------------------------------------------------------------------------------------------------------------------
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qsUGW total energy: -14.409709 au
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qsUGW exchange energy: -2.740912 au
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qsUGW correlation energy: 0.096871 au
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RPA@qsUGW correlation energy: -0.012146 au
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--------------------------------------------------------------------------------------------------------------------------------
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--------------------------------------------------------------------------------------------------------------------------------
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Self-consistent qsG3W3 calculation
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--------------------------------------------------------------------------------------------------------------------------------
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| | e_HF | Sig_c | Z | e_QP |
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| #| up dw | up dw | up dw | up dw |
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--------------------------------------------------------------------------------------------------------------------------------
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| 1| -129.175884 -128.126774| 3.055752 2.938540| 0.887716 0.893547| -126.124725 -125.173478|
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| 2| -10.592615 0.905888| -0.009982 -1.369136| 0.968351 0.961604| -10.576730 0.136179|
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| 3| -6.448888 3.448678| 0.107563 -0.627123| 0.979145 0.964054| -6.271847 2.981404|
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| 4| 1.306653 3.448678| 0.102193 -1.080492| 0.982928 0.964054| 1.193404 2.981404|
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| 5| 1.306653 4.343243| -0.655191 -1.517154| 0.982928 0.981421| 1.193404 4.055841|
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| 6| 10.713239 13.040316| -0.655191 -1.517154| 0.976606 0.795359| 10.490709 11.865911|
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| 7| 11.153652 13.040316| 0.105096 -0.181863| 0.966594 0.795359| 10.727121 11.865911|
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| 8| 11.840706 13.384289| 0.007621 -0.212372| 0.946421 0.917595| 11.037046 12.263727|
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| 9| 11.840706 13.942012| 0.007621 -0.212372| 0.946421 0.921884| 11.037046 12.870504|
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--------------------------------------------------------------------------------------------------------------------------------
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Iteration 3
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max(|FPS - SPF|) = 0.00005
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--------------------------------------------------------------------------------------------------------------------------------
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qsUGW HOMO energy: -6.271847 eV
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qsUGW LUMO energy: 0.136179 eV
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qsUGW HOMO-LUMO gap : 6.408026 eV
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--------------------------------------------------------------------------------------------------------------------------------
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qsUGW total energy: -14.409674 au
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qsUGW exchange energy: -2.740944 au
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qsUGW correlation energy: 0.096864 au
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RPA@qsUGW correlation energy: -0.012146 au
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--------------------------------------------------------------------------------------------------------------------------------
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--------------------------------------------------------------------------------------------------------------------------------
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Self-consistent qsG4W4 calculation
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--------------------------------------------------------------------------------------------------------------------------------
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| | e_HF | Sig_c | Z | e_QP |
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| #| up dw | up dw | up dw | up dw |
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--------------------------------------------------------------------------------------------------------------------------------
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| 1| -129.175884 -128.126774| 3.055596 2.938382| 0.887719 0.893550| -126.124455 -125.173045|
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| 2| -10.592615 0.905888| -0.009787 -1.369505| 0.968347 0.961604| -10.576820 0.136254|
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| 3| -6.448888 3.448678| 0.107620 -0.627211| 0.979147 0.964047| -6.271518 2.981909|
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| 4| 1.306653 3.448678| 0.102099 -1.080457| 0.982929 0.964047| 1.193586 2.981909|
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| 5| 1.306653 4.343243| -0.655128 -1.515621| 0.982929 0.981419| 1.193586 4.055933|
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| 6| 10.713239 13.040316| -0.655128 -1.515621| 0.976602 0.796319| 10.490988 11.866817|
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| 7| 11.153652 13.040316| 0.105081 -0.181894| 0.966603 0.796319| 10.727062 11.866817|
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| 8| 11.840706 13.384289| 0.007612 -0.212480| 0.946422 0.917571| 11.037208 12.263837|
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| 9| 11.840706 13.942012| 0.007612 -0.212480| 0.946422 0.921873| 11.037208 12.870775|
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--------------------------------------------------------------------------------------------------------------------------------
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Iteration 4
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max(|FPS - SPF|) = 0.00001
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--------------------------------------------------------------------------------------------------------------------------------
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qsUGW HOMO energy: -6.271518 eV
|
||
qsUGW LUMO energy: 0.136254 eV
|
||
qsUGW HOMO-LUMO gap : 6.407772 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
qsUGW total energy: -14.409671 au
|
||
qsUGW exchange energy: -2.740951 au
|
||
qsUGW correlation energy: 0.096856 au
|
||
RPA@qsUGW correlation energy: -0.012146 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Self-consistent qsG5W5 calculation
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -129.175884 -128.126774| 3.055548 2.938330| 0.887720 0.893551| -126.124480 -125.173030|
|
||
| 2| -10.592615 0.905888| -0.009733 -1.369414| 0.968345 0.961606| -10.576877 0.136305|
|
||
| 3| -6.448888 3.448678| 0.107639 -0.627187| 0.979148 0.964053| -6.271430 2.981818|
|
||
| 4| 1.306653 3.448678| 0.102057 -1.080469| 0.982929 0.964053| 1.193610 2.981818|
|
||
| 5| 1.306653 4.343243| -0.655110 -1.516092| 0.982929 0.981420| 1.193610 4.055943|
|
||
| 6| 10.713239 13.040316| -0.655110 -1.516092| 0.976601 0.795951| 10.491059 11.866672|
|
||
| 7| 11.153652 13.040316| 0.105074 -0.181891| 0.966606 0.795951| 10.727015 11.866672|
|
||
| 8| 11.840706 13.384289| 0.007609 -0.212428| 0.946422 0.917576| 11.037214 12.263888|
|
||
| 9| 11.840706 13.942012| 0.007609 -0.212428| 0.946422 0.921877| 11.037214 12.870776|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Iteration 5
|
||
max(|FPS - SPF|) = 0.00001
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
qsUGW HOMO energy: -6.271430 eV
|
||
qsUGW LUMO energy: 0.136305 eV
|
||
qsUGW HOMO-LUMO gap : 6.407735 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
qsUGW total energy: -14.409672 au
|
||
qsUGW exchange energy: -2.740951 au
|
||
qsUGW correlation energy: 0.096855 au
|
||
RPA@qsUGW correlation energy: -0.012146 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -18.9321521219 au
|
||
One-electron a energy: -10.9932045144 au
|
||
One-electron b energy: -7.9389476075 au
|
||
|
||
Kinetic energy: 14.5514960369 au
|
||
Kinetic a energy: 7.7848435595 au
|
||
Kinetic b energy: 6.7666524773 au
|
||
|
||
Potential energy: -33.4836481588 au
|
||
Potential a energy: -18.7780480739 au
|
||
Potential b energy: -14.7056000848 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 4.4256255366 au
|
||
Two-electron aa energy: 1.1945041897 au
|
||
Two-electron ab energy: 3.2311213469 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
|
||
Coulomb energy: 7.1665768957 au
|
||
Coulomb aa energy: 2.8012753107 au
|
||
Coulomb ab energy: 3.2311213469 au
|
||
Coulomb bb energy: 1.1341802381 au
|
||
|
||
Exchange energy: -2.7409513591 au
|
||
Exchange a energy: -1.6067711210 au
|
||
Exchange b energy: -1.1341802381 au
|
||
|
||
Correlation energy: 0.0968550338 au
|
||
Correlation aa energy: 0.0297304307 au
|
||
Correlation ab energy: 0.0401741855 au
|
||
Correlation bb energy: 0.0269504175 au
|
||
-------------------------------------------------
|
||
Electronic energy: -14.4096715516 au
|
||
Nuclear repulsion: 0.0000000000 au
|
||
qsUGW energy: -14.4096715516 au
|
||
-------------------------------------------------
|
||
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
|
||
-------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.006320 | 0.171987 |
|
||
| 2 | 0.006320 | 0.171987 |
|
||
| 3 | 0.192505 | 5.238321 |
|
||
| 4 | 0.192505 | 5.238321 |
|
||
| 5 | 0.361597 | 9.839544 |
|
||
| 6 | 0.363731 | 9.897636 |
|
||
| 7 | 0.363731 | 9.897636 |
|
||
| 8 | 0.381487 | 10.380781 |
|
||
| 9 | 0.511660 | 13.922969 |
|
||
| 10 | 0.514427 | 13.998270 |
|
||
| 11 | 0.514427 | 13.998270 |
|
||
| 12 | 0.543971 | 14.802203 |
|
||
| 13 | 4.196549 | 114.193925 |
|
||
| 14 | 4.265107 | 116.059483 |
|
||
| 15 | 4.265107 | 116.059483 |
|
||
| 16 | 4.315173 | 117.421833 |
|
||
| 17 | 4.315173 | 117.421833 |
|
||
| 18 | 4.371359 | 118.950727 |
|
||
| 19 | 4.606665 | 125.353752 |
|
||
| 20 | 4.631126 | 126.019344 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
Transition dipole moment (au)
|
||
---------------------------------------------------------------
|
||
# X Y Z dip. str. osc. str.
|
||
---------------------------------------------------------------
|
||
1 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
2 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
3 -0.000000 -1.392419 0.662572 2.377833 0.305163
|
||
4 -0.000000 -0.676251 -1.352710 2.287139 0.293523
|
||
5 0.720086 0.000000 -0.000000 0.518523 0.124998
|
||
6 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
7 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
8 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
9 -0.621529 0.000000 0.000000 0.386298 0.131769
|
||
10 0.000000 0.021748 0.351979 0.124362 0.042650
|
||
11 -0.000000 -0.030687 -0.002258 0.000947 0.000325
|
||
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
13 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
14 0.000000 -0.040012 0.046097 0.003726 0.010594
|
||
15 0.000000 0.000505 -0.112113 0.012570 0.035740
|
||
16 0.000000 -0.019112 -0.032814 0.001442 0.004148
|
||
17 0.000000 -0.081786 -0.101628 0.017017 0.048955
|
||
18 -0.039399 0.000000 -0.000000 0.001552 0.004524
|
||
19 -0.180861 0.000000 -0.000000 0.032711 0.100458
|
||
20 0.000000 -0.008720 -0.010940 0.000196 0.000604
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.171987 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
3A -> 4A = 0.103363
|
||
3A -> 5A = -0.984338
|
||
3A -> 9A = -0.142784
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.171987 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
3A -> 4A = 0.984338
|
||
3A -> 5A = 0.103363
|
||
3A -> 8A = -0.142784
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 5.238321 eV f = 0.3052 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
2A -> 4A = 0.891606
|
||
2A -> 5A = 0.435341
|
||
2A -> 8A = -0.117566
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 5.238321 eV f = 0.2935 <S**2> = 2.0001
|
||
-------------------------------------------------------------
|
||
2A -> 4A = 0.435341
|
||
2A -> 5A = -0.891606
|
||
2A -> 9A = -0.117566
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 9.839544 eV f = 0.1250 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
2A -> 6A = -0.240942
|
||
3A -> 7A = 0.970534
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 9.897636 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
3A -> 5A = 0.133533
|
||
3A -> 8A = 0.461473
|
||
3A -> 9A = -0.875585
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 9.897636 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
3A -> 4A = 0.133533
|
||
3A -> 8A = 0.875585
|
||
3A -> 9A = 0.461473
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 10.380781 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
3A -> 6A = -0.999555
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 13.922969 eV f = 0.1318 <S**2> = 2.0001
|
||
-------------------------------------------------------------
|
||
2A -> 6A = -0.970522
|
||
3A -> 7A = -0.240952
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 13.998270 eV f = 0.0427 <S**2> = 2.0001
|
||
-------------------------------------------------------------
|
||
2A -> 5A = 0.124246
|
||
2A -> 9A = -0.989450
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 13.998270 eV f = 0.0003 <S**2> = 2.0001
|
||
-------------------------------------------------------------
|
||
2A -> 4A = 0.124246
|
||
2A -> 8A = 0.989450
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 14.802203 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
2A -> 7A = -0.999560
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 114.193925 eV f = 0.0000 <S**2> = 2.0004
|
||
-------------------------------------------------------------
|
||
1B -> 2B = -0.965389
|
||
1B -> 8B = 0.255065
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 116.059483 eV f = 0.0106 <S**2> = 3.0104
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.637051
|
||
1A -> 5A = -0.548423
|
||
1A -> 8A = 0.331358
|
||
1A -> 9A = -0.220949
|
||
1B -> 3B = -0.248259
|
||
1B -> 4B = 0.178125
|
||
1B -> 6B = 0.132039
|
||
1B -> 7B = -0.154821
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 116.059483 eV f = 0.0357 <S**2> = 2.9308
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.548423
|
||
1A -> 5A = 0.637051
|
||
1A -> 8A = 0.220949
|
||
1A -> 9A = 0.331358
|
||
1B -> 3B = -0.178125
|
||
1B -> 4B = -0.248259
|
||
1B -> 6B = 0.154821
|
||
1B -> 7B = 0.132039
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 117.421833 eV f = 0.0041 <S**2> = 3.5266
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.335504
|
||
1A -> 8A = -0.103053
|
||
1B -> 3B = -0.771892
|
||
1B -> 4B = -0.305292
|
||
1B -> 6B = 0.415554
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 117.421833 eV f = 0.0490 <S**2> = 2.5194
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.335504
|
||
1A -> 9A = 0.103053
|
||
1B -> 3B = -0.305292
|
||
1B -> 4B = 0.771892
|
||
1B -> 7B = -0.415554
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 118.950727 eV f = 0.0045 <S**2> = 2.4058
|
||
-------------------------------------------------------------
|
||
1B -> 5B = -0.876831
|
||
1B -> 9B = -0.474585
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 125.353752 eV f = 0.1005 <S**2> = 2.5910
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.943085
|
||
1B -> 5B = 0.218480
|
||
1B -> 9B = -0.250684
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 126.019344 eV f = 0.0006 <S**2> = 3.7578
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.174276
|
||
1A -> 5A = 0.196228
|
||
1A -> 8A = 0.374009
|
||
1A -> 9A = -0.329288
|
||
1B -> 3B = 0.295768
|
||
1B -> 4B = -0.278969
|
||
1B -> 6B = 0.389618
|
||
1B -> 7B = -0.604735
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 1.103451
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.093038 | -2.531697 |
|
||
| 2 | -0.005726 | -0.155822 |
|
||
| 3 | 0.057375 | 1.561241 |
|
||
| 4 | 0.057375 | 1.561241 |
|
||
| 5 | 0.136322 | 3.709501 |
|
||
| 6 | 0.188765 | 5.136549 |
|
||
| 7 | 0.188765 | 5.136549 |
|
||
| 8 | 0.253036 | 6.885466 |
|
||
| 9 | 0.369727 | 10.060789 |
|
||
| 10 | 0.381392 | 10.378201 |
|
||
| 11 | 0.382141 | 10.398597 |
|
||
| 12 | 0.382141 | 10.398597 |
|
||
| 13 | 0.518698 | 14.114488 |
|
||
| 14 | 0.518698 | 14.114488 |
|
||
| 15 | 0.563754 | 15.340541 |
|
||
| 16 | 0.567965 | 15.455109 |
|
||
| 17 | 4.195282 | 114.159447 |
|
||
| 18 | 4.219892 | 114.829120 |
|
||
| 19 | 4.219892 | 114.829120 |
|
||
| 20 | 4.326321 | 117.725186 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -2.531697 eV f = 0.0000 <S**2> = 0.0218
|
||
-------------------------------------------------------------
|
||
2A -> 5B = -0.199396
|
||
3A -> 2B = -0.970093
|
||
3A -> 8B = 0.114939
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: -0.155822 eV f = 0.0000 <S**2> = 1.8451
|
||
-------------------------------------------------------------
|
||
2A -> 2B = -0.711135
|
||
2A -> 8B = 0.101443
|
||
3A -> 5B = -0.672373
|
||
3A -> 9B = -0.178633
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 1.561241 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
3A -> 3B = 0.959419
|
||
3A -> 4B = -0.223481
|
||
3A -> 6B = -0.153229
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 1.561241 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
3A -> 3B = 0.223481
|
||
3A -> 4B = 0.959419
|
||
3A -> 7B = -0.153229
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 3.709501 eV f = 0.0000 <S**2> = 0.0808
|
||
-------------------------------------------------------------
|
||
2A -> 2B = -0.684459
|
||
3A -> 5B = 0.719458
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 5.136549 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 3B = 0.960500
|
||
2A -> 4B = 0.185708
|
||
2A -> 6B = -0.206972
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 5.136549 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 3B = -0.185708
|
||
2A -> 4B = 0.960500
|
||
2A -> 7B = -0.206972
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 6.885466 eV f = 0.0000 <S**2> = 0.2176
|
||
-------------------------------------------------------------
|
||
2A -> 5B = -0.958959
|
||
2A -> 9B = -0.187799
|
||
3A -> 2B = 0.212406
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 10.060789 eV f = 0.0000 <S**2> = 1.0564
|
||
-------------------------------------------------------------
|
||
2A -> 2B = 0.117886
|
||
2A -> 8B = 0.281897
|
||
3A -> 5B = 0.166903
|
||
3A -> 9B = -0.937429
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 10.378201 eV f = 0.0000 <S**2> = 0.9668
|
||
-------------------------------------------------------------
|
||
2A -> 9B = 0.299647
|
||
3A -> 2B = -0.117452
|
||
3A -> 8B = -0.942707
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 10.398597 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
3A -> 3B = -0.171890
|
||
3A -> 6B = -0.948981
|
||
3A -> 7B = 0.264316
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 10.398597 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
3A -> 4B = 0.171890
|
||
3A -> 6B = 0.264316
|
||
3A -> 7B = 0.948981
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 14.114488 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 3B = 0.205583
|
||
2A -> 6B = 0.971769
|
||
2A -> 7B = -0.112744
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 14.114488 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 4B = -0.205583
|
||
2A -> 6B = -0.112744
|
||
2A -> 7B = -0.971769
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 15.340541 eV f = 0.0000 <S**2> = 1.0177
|
||
-------------------------------------------------------------
|
||
2A -> 2B = 0.109105
|
||
2A -> 8B = 0.949375
|
||
3A -> 9B = 0.290421
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 15.455109 eV f = 0.0000 <S**2> = 0.7937
|
||
-------------------------------------------------------------
|
||
2A -> 5B = 0.181440
|
||
2A -> 9B = -0.932200
|
||
3A -> 8B = -0.313168
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 114.159447 eV f = 0.0000 <S**2> = 1.0129
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.955991
|
||
1A -> 8B = 0.293364
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 114.829120 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.109360
|
||
1A -> 5B = 0.886942
|
||
1A -> 9B = 0.448748
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 114.829120 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.886942
|
||
1A -> 5B = -0.109360
|
||
1A -> 8B = 0.448748
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 117.725186 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.863192
|
||
1A -> 6B = -0.117626
|
||
1A -> 7B = -0.490941
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@qsUGW correlation energy (spin-conserved) = -0.0000000000
|
||
Tr@BSE@qsUGW correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@qsUGW correlation energy = -0.0000000000
|
||
Tr@BSE@qsUGW total energy = -14.5065505488
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for qsGW = 0.007 seconds
|
||
|
||
Total CPU time for QuAcK = 0.011 seconds
|
||
|