****************************************** * 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 0.55000000 2 0.45000000 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 0.014281 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.855030 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.417 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 | 13.7293839165 | -0.7543279591 | -0.0997996190 | 0.157370 | 2.000009 | | 2 | -0.7720541733 | -0.4075739481 | -0.0728588363 | 0.047355 | 2.000000 | | 3 | -0.7978556240 | -0.4869702945 | -0.0811590798 | 0.008154 | 2.000000 | | 4 | -0.7981055224 | -0.4887483754 | -0.0814106553 | 0.001069 | 2.000000 | | 5 | -0.7981168581 | -0.4903035812 | -0.0815663803 | 0.000074 | 2.000000 | | 6 | -0.7981169588 | -0.4904861056 | -0.0815851802 | 0.000013 | 2.000000 | | 7 | -0.7981169601 | -0.4904695092 | -0.0815837072 | 0.000001 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8906766587 au Kinetic energy: 1.0769873379 au Potential energy: -2.9676639967 au ------------------------------------------------- Two-electron energy: 0.3782739843 au Coulomb energy: 0.9503272007 au Exchange energy: -0.4904695092 au Correlation energy: -0.0815837072 au ------------------------------------------------- Electronic energy: -1.5124026744 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.7981169601 au ------------------------------------------------- KS HOMO energy: -16.356075 eV KS LUMO energy: -2.329744 eV KS HOMO-LUMO gap: 14.026331 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.93048036 -0.45476465 0.21534845 0.00000000 0.00000000 2 0.29200232 -0.22100127 0.06452545 0.00000000 0.00000000 3 0.08299399 1.22401358 0.16594654 0.00000000 0.00000000 4 -0.00149248 -1.29007997 -0.56795413 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.01969741 0.00112008 6 0.00000000 0.00000000 0.00000000 0.00112008 -0.01969742 7 0.01701325 0.01446091 0.00681620 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.05295363 0.00301117 9 0.00000000 0.00000000 0.00000000 0.00301117 -0.05295363 10 0.02428329 0.08560372 0.02801131 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.47709759 0.02712981 12 0.00000000 0.00000000 0.00000000 0.02712981 -0.47709759 13 0.00430785 0.57682317 0.20993297 0.00000000 0.00000000 14 0.00064910 -0.00004006 -0.00544969 0.00000000 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00369612 0.00021018 17 0.00064910 -0.00004006 -0.00544970 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00021018 -0.00369612 19 0.00377321 0.00692781 -0.00370988 0.00000000 0.00000000 20 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0.00000000 0.00000000 -1.77811825 -0.51645201 -0.84967346 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 -1.30413347 0.07356708 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77811826 -0.51645201 -0.84967346 43 -0.07356708 -1.30413348 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.60408190 1.21242730 -3.61739539 45 0.00000000 0.00000000 -3.29833034 -0.22277408 -1.02569193 46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 47 0.31040614 -0.01751023 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.29833032 -0.22277408 -1.02569193 49 0.01751023 0.31040614 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35081365 0.10199498 -1.86728729 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.60107466 2 -0.08561650 3 -0.03195810 4 0.02664157 5 0.02664170 6 0.02814977 7 0.12795263 8 0.16433113 9 0.16433120 10 0.19206905 11 0.23375321 12 0.34762941 13 0.53972909 14 0.53973248 15 0.57630240 16 0.57630246 17 0.57810568 18 0.65084531 19 0.65084541 20 0.72785098 21 0.78497139 22 0.81931490 23 0.81931736 24 0.83080017 25 0.83080029 26 0.98452651 27 1.44231496 28 1.57373603 29 1.57373611 30 1.97194067 31 2.43869435 32 2.59876654 33 2.99661787 34 2.99661791 35 3.05911428 36 3.05911636 37 3.68211740 38 3.86498039 39 3.86498249 40 3.87048651 41 3.87048654 42 3.96875345 43 3.96875351 44 4.60198994 45 4.99044441 46 5.15371508 47 5.15371511 48 5.18272843 49 5.39437111 50 9.30112664 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.7981169601 au GIC Ensemble energy: -0.6775536571 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3440625560 au Kinetic energy state 2: 0.7505620715 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8958734796 au Potential energy state 2: -1.8331857397 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4409236211 au Hartree energy state 2: 0.6186278048 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6711267568 au Exchange energy state 2: -0.2696662066 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0956544835 au Correlation energy state 2: -0.0643860917 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0612249986 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0612249986 au x ensemble derivative state 2: -0.0748305538 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.0748305538 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1021578300 au Individual energy state 2: -0.1585930014 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9435648286 au x energy contribution : 0.4014605502 au c energy contribution : 0.0312683917 au xc energy contribution : 0.4327289420 au x ensemble derivative : -0.1360555524 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1360555524 au ------------------------------------------------- Excitation energy 1 -> 2: 25.6757067867 eV x energy contribution : 10.9242980041 eV c energy contribution : 0.8508562780 eV xc energy contribution : 11.7751542821 eV x ensemble derivative : -3.7022601570 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -3.7022601570 eV ------------------------------------------------- Total CPU time for GOC-RKS = 49.042 seconds