****************************************** * eDFT: density-functional for ensembles * ****************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 1.4000000000 ------------------ Nuclear repulsion energy = 0.7142857143 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 9 ------------------ s-type shell with K = 3 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0252600000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1020000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2470000000 1.0000000000 ------------------ Atom n. 2 number of shells 9 ------------------ s-type shell with K = 3 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0252600000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1020000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2470000000 1.0000000000 ------------------ Number of shells 18 ------------------ ------------------ Number of basis functions 50 ------------------ ---------------------------------------------------------- Number of states in ensemble = 2 ---------------------------------------------------------- ---------------------------------------------------------- Ensemble weights ---------------------------------------------------------- 1 1 0.87500000 2 0.12500000 Nuclear Coordinates (Angstrom) ------------------------------ ----------------------------------------------------------------------- Center Atomic Element Coordinates (Angstroms) Number X Y Z ----------------------------------------------------------------------- 1 1 H 0.000000 0.000000 0.000000 2 1 H 0.000000 0.000000 0.740848 ----------------------------------------------------------------------- Nuclear repulsion : 0.714285662548 Atomic Basis set ---------------- ----------------------------------------------------------------------- # Angular Coordinates (Bohr) Exponents Coefficients Momentum X Y Z ----------------------------------------------------------------------- 1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03 5.09500000e+00 4.53080000e-02 1.15900000e+00 2.02822000e-01 3.25800000e-01 1.00000000e+00 1.02700000e-01 1.00000000e+00 2.52600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03 5.09500000e+00 4.53080000e-02 1.15900000e+00 2.02822000e-01 3.25800000e-01 1.00000000e+00 1.02700000e-01 1.00000000e+00 2.52600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 171 significant shell pairs computed in 0.013301 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.805057 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.427 seconds Lowdin orthogonalization ---------------------------------------------------------- Quadrature grid: SG-1 ---------------------------------------------------------- Radial precision = 0.1E-06 Number of radial points = 86 Number of angular points = 194 Total number of points = 16684 ************************************************ * Restricted Kohn-Sham calculation * * *** for ensembles *** * ************************************************ ******************************************************************* * EXCHANGE RUNG * ******************************************************************* * 1st rung of Jacob's ladder: local-density approximation (LDA) * * You have selected the following functional: RMFL20 * ******************************************************************* ******************************************************************* * CORRELATION RUNG * ******************************************************************* * 1st rung of Jacob's ladder: local-density approximation (LDA) * * You have selected the following functional: RVWN5 * ******************************************************************* ------------------------------------------------------------------------------------------ | # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl | ------------------------------------------------------------------------------------------ | 1 | 15.4715297795 | -0.7108930943 | -0.0979878940 | 0.082594 | 2.000019 | | 2 | -1.0555624954 | -0.5277082131 | -0.0879476617 | 0.045366 | 2.000000 | | 3 | -1.0575653561 | -0.5303954676 | -0.0884152554 | 0.006088 | 2.000000 | | 4 | -1.0576184105 | -0.5307875749 | -0.0884960770 | 0.000461 | 2.000000 | | 5 | -1.0576188050 | -0.5308371711 | -0.0885010748 | 0.000122 | 2.000000 | | 6 | -1.0576188945 | -0.5308364299 | -0.0885011572 | 0.000038 | 2.000000 | | 7 | -1.0576189384 | -0.5308325211 | -0.0885008771 | 0.000020 | 2.000000 | | 8 | -1.0576189519 | -0.5308340012 | -0.0885010219 | 0.000010 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.3121476549 au Kinetic energy: 1.0824406040 au Potential energy: -3.3945882589 au ------------------------------------------------- Two-electron energy: 0.5402429887 au Coulomb energy: 1.1595780118 au Exchange energy: -0.5308340012 au Correlation energy: -0.0885010219 au ------------------------------------------------- Electronic energy: -1.7719046662 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0576189519 au ------------------------------------------------- KS HOMO energy: -12.357455 eV KS LUMO energy: -0.842191 eV KS HOMO-LUMO gap: 11.515264 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.84549432 -0.27919618 0.15023454 0.25778140 0.00000000 2 0.28474840 -0.18202584 0.02470414 -0.62235654 0.00000000 3 0.11094991 1.48986814 0.41788461 -4.65202887 0.00000000 4 0.00219223 -2.92595088 -0.65731505 -5.13451768 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01939868 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000003 7 0.01217509 0.00867337 0.00546766 -0.01105017 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.01523625 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000002 10 0.01569895 0.04941994 0.00926757 -0.29143015 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.50085490 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000073 13 0.00109746 0.50496471 0.10726092 -1.76196960 0.00000000 14 0.00014422 -0.00102632 -0.00971227 -0.00863733 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00236210 17 0.00014422 -0.00102632 -0.00971227 -0.00863733 0.00000000 18 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 -1.28830921 0.00013439 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77397863 -0.44972357 -0.83658391 43 -0.00013439 -1.28830921 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.64647710 1.25088914 -3.60168542 45 0.00000000 0.00000000 -3.24572477 -0.17284270 -1.00305666 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.31829300 -0.00003320 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.24572477 -0.17284270 -1.00305666 49 0.00003320 0.31829300 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35487216 0.11904217 -1.84678486 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.45412811 2 -0.03094994 3 -0.01118467 4 0.05589898 5 0.07212483 6 0.07212483 7 0.16299599 8 0.19817482 9 0.19817482 10 0.22026991 11 0.27454697 12 0.38784852 13 0.59071393 14 0.59071394 15 0.63792794 16 0.66255485 17 0.66255485 18 0.70550438 19 0.70550438 20 0.78324753 21 0.84999196 22 0.87235137 23 0.87235144 24 0.88243497 25 0.88243497 26 1.04394653 27 1.52976152 28 1.65612906 29 1.65612906 30 2.04878653 31 2.53848134 32 2.70168005 33 3.15188274 34 3.15188274 35 3.18506766 36 3.18506884 37 3.81871413 38 3.98353817 39 3.98354029 40 3.99201740 41 3.99201740 42 4.08076859 43 4.08076859 44 4.72000246 45 5.10299483 46 5.29614672 47 5.29614672 48 5.30893082 49 5.53800003 50 9.44408001 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0576189519 au GIC Ensemble energy: -0.9871073761 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1835460834 au Kinetic energy state 2: 0.3747022482 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7028949425 au Potential energy state 2: -1.2364414737 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3465987910 au Hartree energy state 2: 0.4145251635 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5996689921 au Exchange energy state 2: -0.0489890651 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0952068442 au Correlation energy state 2: -0.0415602657 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0202304420 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0202304420 au x ensemble derivative state 2: -0.1416130938 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.1416130938 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1331097481 au Individual energy state 2: 0.0349092276 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1680189757 au x energy contribution : 0.5506799270 au c energy contribution : 0.0536465784 au xc energy contribution : 0.6043265054 au x ensemble derivative : -0.1618435358 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1618435358 au ------------------------------------------------- Excitation energy 1 -> 2: 31.7834152271 eV x energy contribution : 14.9847640664 eV c energy contribution : 1.4597977540 eV xc energy contribution : 16.4445618204 eV x ensemble derivative : -4.4039869268 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -4.4039869268 eV ------------------------------------------------- Total CPU time for GOC-RKS = 46.632 seconds