****************************************** * 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 0.97500000 2 0.02500000 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 0.016839 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 1.071501 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.391 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: RS51 * ******************************************************************* ******************************************************************* * 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 | 17.0384986627 | -0.7999976377 | -0.1057302882 | 0.054490 | 2.000019 | | 2 | -1.1159994398 | -0.5405794219 | -0.0918547015 | 0.036942 | 2.000000 | | 3 | -1.1171771803 | -0.5447765346 | -0.0923697656 | 0.022671 | 2.000000 | | 4 | -1.1175892516 | -0.5464788855 | -0.0925992816 | 0.002091 | 2.000000 | | 5 | -1.1176013348 | -0.5476107729 | -0.0927018911 | 0.000214 | 2.000000 | | 6 | -1.1176019224 | -0.5477019038 | -0.0927115263 | 0.000072 | 2.000000 | | 7 | -1.1176020221 | -0.5477465531 | -0.0927165360 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.4566880620 au Kinetic energy: 1.0975943179 au Potential energy: -3.5542823799 au ------------------------------------------------- Two-electron energy: 0.6248003256 au Coulomb energy: 1.2652634147 au Exchange energy: -0.5477465531 au Correlation energy: -0.0927165360 au ------------------------------------------------- Electronic energy: -1.8318877364 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.1176020221 au ------------------------------------------------- KS HOMO energy: -10.642156 eV KS LUMO energy: -0.106417 eV KS HOMO-LUMO gap: 10.535739 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.81327518 -0.23313806 0.13589259 -0.23842708 0.00000000 2 0.27718861 -0.24106773 0.03267377 0.79609298 0.00000000 3 0.12639808 0.16981764 0.51196694 5.98302080 0.00000000 4 0.00470932 -3.50205133 -0.69044669 4.90470750 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112492 6 0.00000000 0.00000000 0.00000000 0.00000000 0.01956975 7 0.01090298 0.00669926 0.00574048 0.01116908 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003220 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00056019 10 0.01109262 0.00795806 -0.00237318 0.35366980 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02918484 12 0.00000000 0.00000000 0.00000000 0.00000000 0.50771487 13 0.00230779 0.12904348 0.02158565 2.12978299 0.00000000 14 -0.00002684 -0.00161360 -0.01092881 0.00936960 0.00000000 15 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00010871 17 -0.00002685 -0.00161360 -0.01092881 0.00936960 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00189123 19 0.00081582 -0.00186253 -0.01169715 0.02420811 0.00000000 20 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15 0.67150400 16 0.70601017 17 0.70601018 18 0.73467410 19 0.73467411 20 0.81348583 21 0.88605780 22 0.89815379 23 0.89815387 24 0.90973406 25 0.90973407 26 1.07575736 27 1.57391953 28 1.69736498 29 1.69736500 30 2.08802314 31 2.58547625 32 2.74983986 33 3.22016877 34 3.22016879 35 3.24347720 36 3.24347835 37 3.87983112 38 4.03881238 39 4.03881444 40 4.04862762 41 4.04862766 42 4.13311784 43 4.13311787 44 4.77473560 45 5.15583007 46 5.35963841 47 5.35963844 48 5.36603735 49 5.60220319 50 9.50734683 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.1176020221 au GIC Ensemble energy: -1.1008412126 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1183764298 au Kinetic energy state 2: 0.2870919522 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6179953022 au Potential energy state 2: -1.0694784075 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3055276286 au Hartree energy state 2: 0.3653914519 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5623898430 au Exchange energy state 2: 0.0233417557 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0943356647 au Correlation energy state 2: -0.0295705184 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0000000000 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0000000000 au x ensemble derivative state 2: 0.0000000000 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: 0.0000000000 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1365310372 au Individual energy state 2: 0.2910619482 au ------------------------------------------------- Excitation energy 1 -> 2: 1.4275929854 au x energy contribution : 0.5857315987 au c energy contribution : 0.0647651462 au xc energy contribution : 0.6504967450 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 38.8467838044 eV x energy contribution : 15.9385686367 eV c energy contribution : 1.7623493950 eV xc energy contribution : 17.7009180317 eV x ensemble derivative : 0.0000000000 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : 0.0000000000 eV ------------------------------------------------- Total CPU time for GOC-RKS = 41.449 seconds