Be results
This commit is contained in:
parent
92c2724190
commit
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
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2000 0.0000001 T 10 1 1 T
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900 0.0000001 T 5 1 1 T
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# MP:
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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# CC: maxSCF thresh DIIS n_diis
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@ -1,6 +1,6 @@
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15 significant shell pairs computed in 0.000062 seconds
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15 significant shell pairs computed in 0.000022 seconds
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0
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0
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Computed Electron repulsion integrals Integrals in parallel in 0.008236 seconds
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Computed Electron repulsion integrals Integrals in parallel in 0.007671 seconds
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******************************************************************************************
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* QuAcK QuAcK QuAcK *
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@ -126,10 +126,10 @@ Number of Rydberg electron 0
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Two-electron aa energy: 1.1932336284 au
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Two-electron aa energy: 1.1932336284 au
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Two-electron ab energy: 3.2313547394 au
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Two-electron ab energy: 3.2313547394 au
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Two-electron bb energy: 0.0000000000 au
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Two-electron bb energy: 0.0000000000 au
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Coulomb energy: 7.1662065635 au
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Hartree energy: 7.1662065635 au
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Coulomb aa energy: 2.7997526399 au
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Hartree aa energy: 2.7997526399 au
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Coulomb ab energy: 3.2313547394 au
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Hartree ab energy: 3.2313547394 au
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Coulomb bb energy: 1.1350991842 au
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Hartree bb energy: 1.1350991842 au
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Exchange energy: -2.7416181957 au
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Exchange energy: -2.7416181957 au
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Exchange a energy: -1.6065190115 au
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Exchange a energy: -1.6065190115 au
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Exchange b energy: -1.1350991842 au
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Exchange b energy: -1.1350991842 au
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@ -293,12 +293,14 @@ Number of Rydberg electron 0
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| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231|
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| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231|
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| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694|
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| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694|
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--------------------------------------------------------------------------------------------------------------------------------
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--------------------------------------------------------------------------------------------------------------------------------
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G0W0 HOMO energy (eV): -6.284072
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UG0W0 HOMO energy: -6.284072 eV
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G0W0 LUMO energy (eV): 0.190425
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UG0W0 LUMO energy: 0.190425 eV
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G0W0 HOMO-LUMO gap (eV): 6.474497
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UG0W0 HOMO-LUMO gap : 6.474497 eV
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--------------------------------------------------------------------------------------------------------------------------------
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--------------------------------------------------------------------------------------------------------------------------------
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RPA@G0W0 total energy = -14.518568
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RPA@UG0W0 total energy : -14.518568 au
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RPA@G0W0 correlation energy = -0.012018
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RPA@UG0W0 correlation energy: -0.012018 au
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GM@UG0W0 total energy : -14.528815 au
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GM@UG0W0 correlation energy: -0.022265 au
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--------------------------------------------------------------------------------------------------------------------------------
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--------------------------------------------------------------------------------------------------------------------------------
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@ -480,7 +482,7 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
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Tr@BSE@UG0W0 total energy = -14.5065505488
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Tr@BSE@UG0W0 total energy = -14.5065505488
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-------------------------------------------------------------------------------
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-------------------------------------------------------------------------------
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Total CPU time for G0W0 = 0.001 seconds
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Total CPU time for G0W0 = 0.002 seconds
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Total CPU time for QuAcK = 0.005 seconds
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Total CPU time for QuAcK = 0.005 seconds
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
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2000 0.0000001 T 10 1 1 T
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900 0.0000001 T 5 1 1 T
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# MP:
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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# CC: maxSCF thresh DIIS n_diis
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@ -1,6 +1,6 @@
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15 significant shell pairs computed in 0.000031 seconds
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15 significant shell pairs computed in 0.000022 seconds
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0
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0
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Computed Electron repulsion integrals Integrals in parallel in 0.009087 seconds
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Computed Electron repulsion integrals Integrals in parallel in 0.006110 seconds
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******************************************************************************************
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* QuAcK QuAcK QuAcK *
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@ -126,10 +126,10 @@ Number of Rydberg electron 0
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Two-electron aa energy: 1.1932336284 au
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Two-electron aa energy: 1.1932336284 au
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Two-electron ab energy: 3.2313547394 au
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Two-electron ab energy: 3.2313547394 au
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Two-electron bb energy: 0.0000000000 au
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Two-electron bb energy: 0.0000000000 au
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Coulomb energy: 7.1662065635 au
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Hartree energy: 7.1662065635 au
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Coulomb aa energy: 2.7997526399 au
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Hartree aa energy: 2.7997526399 au
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Coulomb ab energy: 3.2313547394 au
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Hartree ab energy: 3.2313547394 au
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Coulomb bb energy: 1.1350991842 au
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Hartree bb energy: 1.1350991842 au
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Exchange energy: -2.7416181957 au
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Exchange energy: -2.7416181957 au
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Exchange a energy: -1.6065190115 au
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Exchange a energy: -1.6065190115 au
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Exchange b energy: -1.1350991842 au
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Exchange b energy: -1.1350991842 au
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@ -293,12 +293,14 @@ Number of Rydberg electron 0
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| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231|
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| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231|
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| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694|
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| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694|
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--------------------------------------------------------------------------------------------------------------------------------
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--------------------------------------------------------------------------------------------------------------------------------
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G0W0 HOMO energy (eV): -6.284072
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UG0W0 HOMO energy: -6.284072 eV
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G0W0 LUMO energy (eV): 0.190425
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UG0W0 LUMO energy: 0.190425 eV
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G0W0 HOMO-LUMO gap (eV): 6.474497
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UG0W0 HOMO-LUMO gap : 6.474497 eV
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RPA@G0W0 total energy = -14.518568
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RPA@UG0W0 total energy : -14.518568 au
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RPA@G0W0 correlation energy = -0.012018
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RPA@UG0W0 correlation energy: -0.012018 au
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GM@UG0W0 total energy : -14.528815 au
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GM@UG0W0 correlation energy: -0.022265 au
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@ -480,7 +482,7 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
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Tr@BSE@UG0W0 total energy = -14.5065505488
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Tr@BSE@UG0W0 total energy = -14.5065505488
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-------------------------------------------------------------------------------
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-------------------------------------------------------------------------------
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Total CPU time for G0W0 = 0.001 seconds
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Total CPU time for G0W0 = 0.002 seconds
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************************************************
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************************************************
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@ -508,12 +510,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
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Iteration 0
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Iteration 0
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Convergence = 0.01378
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Convergence = 0.01378
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evGW HOMO energy (eV): -6.279070
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evGW HOMO energy: -6.279070 eV
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evGW LUMO energy (eV): 0.160741
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evGW LUMO energy: 0.160741 eV
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evGW HOMO-LUMO gap (eV): 6.439811
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evGW HOMO-LUMO gap : 6.439811 eV
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RPA@evGW total energy = -14.518568
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RPA@evGW total energy : -14.518568 au
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RPA@evGW correlation energy = -0.012018
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RPA@evGW correlation energy: -0.012018 au
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GM@evGW total energy : -14.529200 au
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GM@evGW correlation energy: -0.022649 au
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@ -535,12 +539,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
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Iteration 1
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Iteration 1
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Convergence = 0.00065
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Convergence = 0.00065
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evGW HOMO energy (eV): -6.278960
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evGW HOMO energy: -6.278960 eV
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evGW LUMO energy (eV): 0.159696
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evGW LUMO energy: 0.159696 eV
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evGW HOMO-LUMO gap (eV): 6.438656
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evGW HOMO-LUMO gap : 6.438656 eV
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RPA@evGW total energy = -14.518582
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RPA@evGW total energy : -14.518582 au
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RPA@evGW correlation energy = -0.012032
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RPA@evGW correlation energy: -0.012032 au
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GM@evGW total energy : -14.529225 au
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GM@evGW correlation energy: -0.022674 au
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@ -562,12 +568,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
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Iteration 2
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Iteration 2
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Convergence = 0.00013
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Convergence = 0.00013
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evGW HOMO energy (eV): -6.278957
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evGW HOMO energy: -6.278957 eV
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evGW LUMO energy (eV): 0.159654
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evGW LUMO energy: 0.159654 eV
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evGW HOMO-LUMO gap (eV): 6.438611
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evGW HOMO-LUMO gap : 6.438611 eV
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RPA@evGW total energy = -14.518582
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RPA@evGW total energy : -14.518582 au
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RPA@evGW correlation energy = -0.012032
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RPA@evGW correlation energy: -0.012032 au
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GM@evGW total energy : -14.529226 au
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GM@evGW correlation energy: -0.022675 au
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@ -589,12 +597,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
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Iteration 3
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Iteration 3
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Convergence = 0.00003
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Convergence = 0.00003
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evGW HOMO energy (eV): -6.278957
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evGW HOMO energy: -6.278957 eV
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evGW LUMO energy (eV): 0.159660
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evGW LUMO energy: 0.159660 eV
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evGW HOMO-LUMO gap (eV): 6.438617
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evGW HOMO-LUMO gap : 6.438617 eV
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RPA@evGW total energy = -14.518582
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RPA@evGW total energy : -14.518582 au
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RPA@evGW correlation energy = -0.012032
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RPA@evGW correlation energy: -0.012032 au
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GM@evGW total energy : -14.529226 au
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GM@evGW correlation energy: -0.022675 au
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@ -616,12 +626,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
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Iteration 4
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Iteration 4
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Convergence = 0.00001
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Convergence = 0.00001
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evGW HOMO energy (eV): -6.278957
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evGW HOMO energy: -6.278957 eV
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evGW LUMO energy (eV): 0.159659
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evGW LUMO energy: 0.159659 eV
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evGW HOMO-LUMO gap (eV): 6.438616
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evGW HOMO-LUMO gap : 6.438616 eV
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RPA@evGW total energy = -14.518582
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RPA@evGW total energy : -14.518582 au
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RPA@evGW correlation energy = -0.012032
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RPA@evGW correlation energy: -0.012032 au
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GM@evGW total energy : -14.529226 au
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GM@evGW correlation energy: -0.022675 au
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@ -802,10 +814,10 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
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-------------------------------------------------------------------------------
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-------------------------------------------------------------------------------
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Tr@BSE@evUGW correlation energy (spin-conserved) =********************
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Tr@BSE@evUGW correlation energy (spin-conserved) = 0.0000000000
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Tr@BSE@evUGW correlation energy (spin-flip) = -0.0000000000
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Tr@BSE@evUGW correlation energy (spin-flip) = -0.0000000000
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Tr@BSE@evUGW correlation energy =********************
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Tr@BSE@evUGW correlation energy = -0.0000000000
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Tr@BSE@evUGW total energy =********************
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Tr@BSE@evUGW total energy = -14.5065505488
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-------------------------------------------------------------------------------
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-------------------------------------------------------------------------------
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Total CPU time for evGW = 0.003 seconds
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Total CPU time for evGW = 0.003 seconds
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
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2000 0.0000001 T 10 1 1 T
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900 0.0000001 T 5 1 1 T
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# MP:
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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# CC: maxSCF thresh DIIS n_diis
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15 significant shell pairs computed in 0.000024 seconds
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15 significant shell pairs computed in 0.000021 seconds
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0
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0
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Computed Electron repulsion integrals Integrals in parallel in 0.006196 seconds
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Computed Electron repulsion integrals Integrals in parallel in 0.005558 seconds
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******************************************************************************************
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* QuAcK QuAcK QuAcK *
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@ -126,10 +126,10 @@ Number of Rydberg electron 0
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Two-electron aa energy: 1.1932336284 au
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Two-electron aa energy: 1.1932336284 au
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Two-electron ab energy: 3.2313547394 au
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Two-electron ab energy: 3.2313547394 au
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Two-electron bb energy: 0.0000000000 au
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Two-electron bb energy: 0.0000000000 au
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Coulomb energy: 7.1662065635 au
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Hartree energy: 7.1662065635 au
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Coulomb aa energy: 2.7997526399 au
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Hartree aa energy: 2.7997526399 au
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Coulomb ab energy: 3.2313547394 au
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Hartree ab energy: 3.2313547394 au
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Coulomb bb energy: 1.1350991842 au
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Hartree bb energy: 1.1350991842 au
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Exchange energy: -2.7416181957 au
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Exchange energy: -2.7416181957 au
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Exchange a energy: -1.6065190115 au
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Exchange a energy: -1.6065190115 au
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Exchange b energy: -1.1350991842 au
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Exchange b energy: -1.1350991842 au
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@ -293,12 +293,14 @@ Number of Rydberg electron 0
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| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231|
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| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231|
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| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694|
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| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694|
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G0W0 HOMO energy (eV): -6.284072
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UG0W0 HOMO energy: -6.284072 eV
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G0W0 LUMO energy (eV): 0.190425
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UG0W0 LUMO energy: 0.190425 eV
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G0W0 HOMO-LUMO gap (eV): 6.474497
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UG0W0 HOMO-LUMO gap : 6.474497 eV
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RPA@G0W0 total energy = -14.518568
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RPA@UG0W0 total energy : -14.518568 au
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RPA@G0W0 correlation energy = -0.012018
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RPA@UG0W0 correlation energy: -0.012018 au
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GM@UG0W0 total energy : -14.528815 au
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GM@UG0W0 correlation energy: -0.022265 au
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@ -502,7 +504,7 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
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Tr@BSE@UG0W0 total energy = -14.5065505488
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Tr@BSE@UG0W0 total energy = -14.5065505488
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-------------------------------------------------------------------------------
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-------------------------------------------------------------------------------
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Total CPU time for G0W0 = 0.003 seconds
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Total CPU time for G0W0 = 0.002 seconds
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Total CPU time for QuAcK = 0.006 seconds
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Total CPU time for QuAcK = 0.006 seconds
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess
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2000 0.0000001 T 10 1 1 T
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900 0.0000001 T 5 1 1 T
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# MP:
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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# CC: maxSCF thresh DIIS n_diis
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15 significant shell pairs computed in 0.000025 seconds
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15 significant shell pairs computed in 0.000026 seconds
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0
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0
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Computed Electron repulsion integrals Integrals in parallel in 0.005933 seconds
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Computed Electron repulsion integrals Integrals in parallel in 0.006076 seconds
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******************************************************************************************
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* QuAcK QuAcK QuAcK *
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@ -126,10 +126,10 @@ Number of Rydberg electron 0
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Two-electron aa energy: 1.1932336284 au
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Two-electron aa energy: 1.1932336284 au
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Two-electron ab energy: 3.2313547394 au
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Two-electron ab energy: 3.2313547394 au
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Two-electron bb energy: 0.0000000000 au
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Two-electron bb energy: 0.0000000000 au
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Coulomb energy: 7.1662065635 au
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Hartree energy: 7.1662065635 au
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Coulomb aa energy: 2.7997526399 au
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Hartree aa energy: 2.7997526399 au
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Coulomb ab energy: 3.2313547394 au
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Hartree ab energy: 3.2313547394 au
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Coulomb bb energy: 1.1350991842 au
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Hartree bb energy: 1.1350991842 au
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Exchange energy: -2.7416181957 au
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Exchange energy: -2.7416181957 au
|
||||||
Exchange a energy: -1.6065190115 au
|
Exchange a energy: -1.6065190115 au
|
||||||
Exchange b energy: -1.1350991842 au
|
Exchange b energy: -1.1350991842 au
|
||||||
@ -293,12 +293,14 @@ Number of Rydberg electron 0
|
|||||||
| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231|
|
| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231|
|
||||||
| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694|
|
| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694|
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
G0W0 HOMO energy (eV): -6.284072
|
UG0W0 HOMO energy: -6.284072 eV
|
||||||
G0W0 LUMO energy (eV): 0.190425
|
UG0W0 LUMO energy: 0.190425 eV
|
||||||
G0W0 HOMO-LUMO gap (eV): 6.474497
|
UG0W0 HOMO-LUMO gap : 6.474497 eV
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
RPA@G0W0 total energy = -14.518568
|
RPA@UG0W0 total energy : -14.518568 au
|
||||||
RPA@G0W0 correlation energy = -0.012018
|
RPA@UG0W0 correlation energy: -0.012018 au
|
||||||
|
GM@UG0W0 total energy : -14.528815 au
|
||||||
|
GM@UG0W0 correlation energy: -0.022265 au
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
@ -530,12 +532,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
|
|||||||
Iteration 0
|
Iteration 0
|
||||||
Convergence = 0.01378
|
Convergence = 0.01378
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
evGW HOMO energy (eV): -6.279070
|
evGW HOMO energy: -6.279070 eV
|
||||||
evGW LUMO energy (eV): 0.160741
|
evGW LUMO energy: 0.160741 eV
|
||||||
evGW HOMO-LUMO gap (eV): 6.439811
|
evGW HOMO-LUMO gap : 6.439811 eV
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
RPA@evGW total energy = -14.518568
|
RPA@evGW total energy : -14.518568 au
|
||||||
RPA@evGW correlation energy = -0.012018
|
RPA@evGW correlation energy: -0.012018 au
|
||||||
|
GM@evGW total energy : -14.529200 au
|
||||||
|
GM@evGW correlation energy: -0.022649 au
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
|
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
@ -557,12 +561,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
|
|||||||
Iteration 1
|
Iteration 1
|
||||||
Convergence = 0.00065
|
Convergence = 0.00065
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
evGW HOMO energy (eV): -6.278960
|
evGW HOMO energy: -6.278960 eV
|
||||||
evGW LUMO energy (eV): 0.159696
|
evGW LUMO energy: 0.159696 eV
|
||||||
evGW HOMO-LUMO gap (eV): 6.438656
|
evGW HOMO-LUMO gap : 6.438656 eV
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
RPA@evGW total energy = -14.518582
|
RPA@evGW total energy : -14.518582 au
|
||||||
RPA@evGW correlation energy = -0.012032
|
RPA@evGW correlation energy: -0.012032 au
|
||||||
|
GM@evGW total energy : -14.529225 au
|
||||||
|
GM@evGW correlation energy: -0.022674 au
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
|
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
@ -584,12 +590,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
|
|||||||
Iteration 2
|
Iteration 2
|
||||||
Convergence = 0.00013
|
Convergence = 0.00013
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
evGW HOMO energy (eV): -6.278957
|
evGW HOMO energy: -6.278957 eV
|
||||||
evGW LUMO energy (eV): 0.159654
|
evGW LUMO energy: 0.159654 eV
|
||||||
evGW HOMO-LUMO gap (eV): 6.438611
|
evGW HOMO-LUMO gap : 6.438611 eV
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
RPA@evGW total energy = -14.518582
|
RPA@evGW total energy : -14.518582 au
|
||||||
RPA@evGW correlation energy = -0.012032
|
RPA@evGW correlation energy: -0.012032 au
|
||||||
|
GM@evGW total energy : -14.529226 au
|
||||||
|
GM@evGW correlation energy: -0.022675 au
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
|
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
@ -611,12 +619,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
|
|||||||
Iteration 3
|
Iteration 3
|
||||||
Convergence = 0.00003
|
Convergence = 0.00003
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
evGW HOMO energy (eV): -6.278957
|
evGW HOMO energy: -6.278957 eV
|
||||||
evGW LUMO energy (eV): 0.159660
|
evGW LUMO energy: 0.159660 eV
|
||||||
evGW HOMO-LUMO gap (eV): 6.438617
|
evGW HOMO-LUMO gap : 6.438617 eV
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
RPA@evGW total energy = -14.518582
|
RPA@evGW total energy : -14.518582 au
|
||||||
RPA@evGW correlation energy = -0.012032
|
RPA@evGW correlation energy: -0.012032 au
|
||||||
|
GM@evGW total energy : -14.529226 au
|
||||||
|
GM@evGW correlation energy: -0.022675 au
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
|
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
@ -638,12 +648,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000
|
|||||||
Iteration 4
|
Iteration 4
|
||||||
Convergence = 0.00001
|
Convergence = 0.00001
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
evGW HOMO energy (eV): -6.278957
|
evGW HOMO energy: -6.278957 eV
|
||||||
evGW LUMO energy (eV): 0.159659
|
evGW LUMO energy: 0.159659 eV
|
||||||
evGW HOMO-LUMO gap (eV): 6.438616
|
evGW HOMO-LUMO gap : 6.438616 eV
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
RPA@evGW total energy = -14.518582
|
RPA@evGW total energy : -14.518582 au
|
||||||
RPA@evGW correlation energy = -0.012032
|
RPA@evGW correlation energy: -0.012032 au
|
||||||
|
GM@evGW total energy : -14.529226 au
|
||||||
|
GM@evGW correlation energy: -0.022675 au
|
||||||
--------------------------------------------------------------------------------------------------------------------------------
|
--------------------------------------------------------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user