****************************************** * 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 0.50000000 2 0.50000000 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 0.037935 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 1.595942 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.749 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 | 13.3742209524 | -0.7575650439 | -0.0640074101 | 0.175783 | 2.000008 | | 2 | -0.6888279853 | -0.3810444144 | -0.0478737235 | 0.050323 | 2.000000 | | 3 | -0.7257782520 | -0.4838985254 | -0.0538521010 | 0.007286 | 2.000000 | | 4 | -0.7259887095 | -0.4792393803 | -0.0536406456 | 0.001220 | 2.000000 | | 5 | -0.7260038346 | -0.4810101275 | -0.0537356237 | 0.000152 | 2.000000 | | 6 | -0.7260041697 | -0.4813577651 | -0.0537548859 | 0.000020 | 2.000000 | | 7 | -0.7260041744 | -0.4813244285 | -0.0537532070 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8211701245 au Kinetic energy: 1.0631629391 au Potential energy: -2.8843330636 au ------------------------------------------------- Two-electron energy: 0.3808802358 au Coulomb energy: 0.9159578714 au Exchange energy: -0.4813244285 au Correlation energy: -0.0537532070 au ------------------------------------------------- Electronic energy: -1.4402898887 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.7260041744 au ------------------------------------------------- KS HOMO energy: -16.519985 eV KS LUMO energy: -2.297446 eV KS HOMO-LUMO gap: 14.222538 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.93796941 -0.46510160 -0.21523091 0.00000000 0.00000000 2 -0.29176192 -0.22475664 -0.06754474 0.00000000 0.00000000 3 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0.00000000 41 0.00000023 1.30810459 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77823186 -0.52125400 -0.85080186 43 -1.30810457 0.00000023 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.60013004 1.20981242 -3.61890964 45 0.00000000 0.00000000 -3.30122062 -0.22629298 -1.02720339 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.00000005 -0.30979041 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.30122064 -0.22629298 -1.02720339 49 0.30979041 -0.00000005 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.34985212 0.10126509 -1.86885091 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.60709825 2 -0.08442960 3 -0.03092548 4 0.02713683 5 0.02713699 6 0.02893766 7 0.12944766 8 0.16617996 9 0.16618005 10 0.19337579 11 0.23604601 12 0.34857384 13 0.54039864 14 0.54040408 15 0.57490681 16 0.57490689 17 0.58013708 18 0.65236764 19 0.65236776 20 0.72779440 21 0.78718787 22 0.82043259 23 0.82043585 24 0.83319658 25 0.83319672 26 0.98484931 27 1.44285272 28 1.57364594 29 1.57364604 30 1.97348842 31 2.43575267 32 2.59622734 33 2.98982913 34 2.98982917 35 3.05525679 36 3.05525927 37 3.67786048 38 3.86200837 39 3.86201029 40 3.86776076 41 3.86776080 42 3.96643392 43 3.96643400 44 4.59997821 45 4.98722254 46 5.14894445 47 5.14894448 48 5.17842790 49 5.38979511 50 9.29657924 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.7260041744 au GIC Ensemble energy: -0.6051385267 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3575284389 au Kinetic energy state 2: 0.7687974393 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.9111706477 au Potential energy state 2: -1.8574954795 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4485096097 au Hartree energy state 2: 0.6254423890 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6751361766 au Exchange energy state 2: -0.2875126805 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0618664502 au Correlation energy state 2: -0.0459449245 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0658460794 au c ensemble derivative state 1: -0.0034062751 au xc ensemble derivative state 1: 0.0624398043 au x ensemble derivative state 2: -0.0658460794 au c ensemble derivative state 2: 0.0034062751 au xc ensemble derivative state 2: -0.0624398043 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0654097073 au Individual energy state 2: -0.1448673461 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9205423611 au x energy contribution : 0.3876234961 au c energy contribution : 0.0159215257 au xc energy contribution : 0.4035450218 au x ensemble derivative : -0.1316921589 au c ensemble derivative : 0.0068125503 au xc ensemble derivative : -0.1248796086 au ------------------------------------------------- Excitation energy 1 -> 2: 25.0492335369 eV x energy contribution : 10.5477725819 eV c energy contribution : 0.4332467814 eV xc energy contribution : 10.9810193633 eV x ensemble derivative : -3.5835261716 eV c ensemble derivative : 0.1853789357 eV xc ensemble derivative : -3.3981472359 eV ------------------------------------------------- Total CPU time for GOC-RKS = 122.187 seconds