****************************************** * 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 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Atom n. 2 number of shells 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Number of shells 10 ------------------ ------------------ Number of basis functions 18 ------------------ ---------------------------------------------------------- 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 ----------------------------------------------------------------------- 1-3 S 0.0000 0.0000 0.0000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 4-9 P 0.0000 0.0000 0.0000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 10-12 S 0.0000 0.0000 1.4000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 13-18 P 0.0000 0.0000 1.4000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 55 significant shell pairs computed in 0.000860 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.020962 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.017 seconds Lowdin orthogonalization ---------------------------------------------------------- Quadrature grid: SG-1 ---------------------------------------------------------- Radial precision = 0.1E-06 Number of radial points = 74 Number of angular points = 194 Total number of points = 14356 ************************************************ * 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 | 2.6200610263 | -0.5040286148 | -0.0850280437 | 0.096431 | 2.000005 | | 2 | -0.6796121515 | -0.3767129846 | -0.0764637075 | 0.027934 | 2.000000 | | 3 | -0.6828780442 | -0.4124878541 | -0.0801765963 | 0.007513 | 2.000001 | | 4 | -0.6835141163 | -0.3986451038 | -0.0786020494 | 0.001328 | 2.000001 | | 5 | -0.6835358552 | -0.4006913408 | -0.0788306796 | 0.000050 | 2.000001 | | 6 | -0.6835358850 | -0.4007531297 | -0.0788370704 | 0.000006 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8012242212 au Kinetic energy: 0.9917921263 au Potential energy: -2.7930163474 au ------------------------------------------------- Two-electron energy: 0.4034026219 au Coulomb energy: 0.8829928220 au Exchange energy: -0.4007531297 au Correlation energy: -0.0788370704 au ------------------------------------------------- Electronic energy: -1.3978215993 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.6835358850 au ------------------------------------------------- KS HOMO energy: -15.929120 eV KS LUMO energy: -2.051018 eV KS HOMO-LUMO gap: 13.878101 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.77972070 0.46946731 0.24637104 0.40588392 0.00000000 2 -0.11324204 0.89196532 0.13969952 4.63752962 0.00000000 3 -0.00419615 1.76162875 -0.59551222 -4.85323942 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.02591554 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.03515771 6 -0.03184362 -0.03992775 0.01832826 -0.04635957 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.29446979 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.39948557 9 0.00951817 -0.05349270 0.05843128 0.80489142 0.00000000 10 -0.77972070 -0.46946731 0.24637104 -0.40588392 0.00000000 11 -0.11324204 -0.89196532 0.13969952 -4.63752962 0.00000000 12 -0.00419615 -1.76162875 -0.59551222 4.85323942 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.02591554 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.03515771 15 0.03184362 -0.03992775 -0.01832826 -0.04635957 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.29446979 17 0.00000000 0.00000000 0.00000000 0.00000000 -0.39948557 18 -0.00951817 -0.05349270 -0.05843128 0.80489142 0.00000000 6 7 8 9 10 1 0.00000000 0.39929167 0.00000000 0.00000000 -0.62816402 2 0.00000000 -0.94025356 0.00000000 0.00000000 28.66960988 3 0.00000000 0.50932976 0.00000000 0.00000000 -3.19505314 4 0.03515771 0.00000000 -0.00272682 0.00276726 0.00000000 5 -0.02591554 0.00000000 0.00276726 0.00272682 0.00000000 6 0.00000000 0.02216439 0.00000000 0.00000000 -0.00727167 7 0.39948557 0.00000000 1.38355316 -1.40406817 0.00000000 8 -0.29446979 0.00000000 -1.40406817 -1.38355316 0.00000000 9 0.00000000 1.13650700 0.00000000 0.00000000 7.10881186 10 0.00000000 0.39929167 0.00000000 0.00000000 0.62816402 11 0.00000000 -0.94025356 0.00000000 0.00000000 -28.66960988 12 0.00000000 0.50932976 0.00000000 0.00000000 3.19505314 13 0.03515771 0.00000000 0.00272682 -0.00276726 0.00000000 14 -0.02591554 0.00000000 -0.00276726 -0.00272682 0.00000000 15 0.00000000 -0.02216439 0.00000000 0.00000000 -0.00727167 16 0.39948557 0.00000000 -1.38355316 1.40406817 0.00000000 17 -0.29446979 0.00000000 1.40406817 1.38355316 0.00000000 18 0.00000000 -1.13650700 0.00000000 0.00000000 7.10881186 11 12 13 14 15 1 -1.28741371 1.60172858 0.00000000 0.00000000 0.72518069 2 0.58426098 26.63130378 0.00000000 0.00000000 -0.43450836 3 -0.20322105 -0.83911791 0.00000000 0.00000000 0.15368579 4 0.00000000 0.00000000 -0.19579332 -0.63894415 0.00000000 5 0.00000000 0.00000000 -0.63894415 0.19579332 0.00000000 6 -0.01842469 -0.41427129 0.00000000 0.00000000 -0.76260203 7 0.00000000 0.00000000 0.09760343 0.31851515 0.00000000 8 0.00000000 0.00000000 0.31851515 -0.09760343 0.00000000 9 1.06702234 7.49782850 0.00000000 0.00000000 0.48793883 10 -1.28741371 -1.60172858 0.00000000 0.00000000 0.72518069 11 0.58426098 -26.63130378 0.00000000 0.00000000 -0.43450836 12 -0.20322105 0.83911791 0.00000000 0.00000000 0.15368579 13 0.00000000 0.00000000 -0.19579332 -0.63894415 0.00000000 14 0.00000000 0.00000000 -0.63894415 0.19579332 0.00000000 15 0.01842469 -0.41427129 0.00000000 0.00000000 0.76260203 16 0.00000000 0.00000000 0.09760343 0.31851515 0.00000000 17 0.00000000 0.00000000 0.31851515 -0.09760343 0.00000000 18 -1.06702234 7.49782850 0.00000000 0.00000000 -0.48793883 16 17 18 1 0.00000000 0.00000000 -4.38561983 2 0.00000000 0.00000000 8.40668957 3 0.00000000 0.00000000 -0.46350251 4 -1.06771578 0.05831669 0.00000000 5 0.05831669 1.06771578 0.00000000 6 0.00000000 0.00000000 -2.17092812 7 0.79192873 -0.04325371 0.00000000 8 -0.04325371 -0.79192873 0.00000000 9 0.00000000 0.00000000 2.28543712 10 0.00000000 0.00000000 4.38561983 11 0.00000000 0.00000000 -8.40668957 12 0.00000000 0.00000000 0.46350251 13 1.06771578 -0.05831669 0.00000000 14 -0.05831669 -1.06771578 0.00000000 15 0.00000000 0.00000000 -2.17092812 16 -0.79192873 0.04325371 0.00000000 17 0.04325371 0.79192873 0.00000000 18 0.00000000 0.00000000 2.28543712 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.58538436 2 -0.07537353 3 -0.02649587 4 0.04394028 5 0.06167794 6 0.06167794 7 0.21910922 8 0.26719612 9 0.26719612 10 0.34780323 11 0.42228981 12 0.84885601 13 1.12361504 14 1.12361504 15 1.57000046 16 1.75129519 17 1.75129519 18 3.12052615 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.6835358850 au GIC Ensemble energy: -0.5592135762 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2804036015 au Kinetic energy state 2: 0.7031806510 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8236148792 au Potential energy state 2: -1.7624178157 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4258855508 au Hartree energy state 2: 0.5887447109 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5715887224 au Exchange energy state 2: -0.2299175371 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0946151957 au Correlation energy state 2: -0.0630589451 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: -1.0692439308 au Individual energy state 2: -0.0491832216 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0200607092 au x energy contribution : 0.3416711853 au c energy contribution : 0.0315562507 au xc energy contribution : 0.3732274360 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 27.7572657213 eV x energy contribution : 9.2973465161 eV c energy contribution : 0.8586893189 eV xc energy contribution : 10.1560358350 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 = 4.926 seconds