****************************************** * 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 0.77500000 2 0.22500000 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 0.014931 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.874008 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.415 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: RMFL20 * ******************************************************************* ------------------------------------------------------------------------------------------ | # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl | ------------------------------------------------------------------------------------------ | 1 | 15.4160151979 | -0.7991207647 | -0.0870192295 | 0.083428 | 2.000014 | | 2 | -0.9623680389 | -0.4666435598 | -0.0684876040 | 0.050045 | 2.000000 | | 3 | -0.9702822837 | -0.4921389714 | -0.0705468124 | 0.021380 | 2.000000 | | 4 | -0.9721856908 | -0.5111886930 | -0.0721868293 | 0.000624 | 2.000000 | | 5 | -0.9721878098 | -0.5112328501 | -0.0722052471 | 0.000205 | 2.000000 | | 6 | -0.9721878766 | -0.5112528327 | -0.0722070080 | 0.000024 | 2.000000 | | 7 | -0.9721878782 | -0.5112635493 | -0.0722079836 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.1733540999 au Kinetic energy: 1.0644371541 au Potential energy: -3.2377912540 au ------------------------------------------------- Two-electron energy: 0.4868805074 au Coulomb energy: 1.0703520403 au Exchange energy: -0.5112635493 au Correlation energy: -0.0722079836 au ------------------------------------------------- Electronic energy: -1.6864735925 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9721878782 au ------------------------------------------------- KS HOMO energy: -13.616162 eV KS LUMO energy: -1.278750 eV KS HOMO-LUMO gap: 12.337412 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.87190022 -0.32874607 0.16805237 0.26565620 0.00000000 2 -0.28789073 -0.17051357 0.03366071 -0.50542169 0.00000000 3 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0.63356778 17 0.63356783 18 0.68742182 19 0.68742188 20 0.76417149 21 0.82759914 22 0.85519833 23 0.85519842 24 0.86503776 25 0.86503782 26 1.02387842 27 1.50090374 28 1.62908249 29 1.62908256 30 2.02369073 31 2.50585686 32 2.66854544 33 3.10173141 34 3.10173142 35 3.14406264 36 3.14406385 37 3.77520953 38 3.94550691 39 3.94550902 40 3.95317269 41 3.95317273 42 4.04526637 43 4.04526642 44 4.68234122 45 5.06626447 46 5.25072747 47 5.25072749 48 5.26856017 49 5.49223903 50 9.39886481 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9721878782 au GIC Ensemble energy: -0.8686771616 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2352293217 au Kinetic energy state 2: 0.4761530214 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7674134665 au Potential energy state 2: -1.4135369665 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3780233701 au Hartree energy state 2: 0.4710454986 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6258762484 au Exchange energy state 2: -0.1164864745 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0804416471 au Correlation energy state 2: -0.0442502189 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0340346123 au c ensemble derivative state 1: -0.0016936085 au xc ensemble derivative state 1: 0.0323410038 au x ensemble derivative state 2: -0.1172303312 au c ensemble derivative state 2: 0.0058335404 au xc ensemble derivative state 2: -0.1113967908 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1138519522 au Individual energy state 2: -0.0241862165 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0896657356 au x energy contribution : 0.5093897739 au c energy contribution : 0.0361914282 au xc energy contribution : 0.5455812020 au x ensemble derivative : -0.1512649435 au c ensemble derivative : 0.0075271489 au xc ensemble derivative : -0.1437377946 au ------------------------------------------------- Excitation energy 1 -> 2: 29.6513149650 eV x energy contribution : 13.8612017713 eV c energy contribution : 0.9848189228 eV xc energy contribution : 14.8460206941 eV x ensemble derivative : -4.1161287689 eV c ensemble derivative : 0.2048241533 eV xc ensemble derivative : -3.9113046155 eV ------------------------------------------------- Total CPU time for GOC-RKS = 111.849 seconds