****************************************** * 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 0.87500000 2 0.12500000 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 0.000781 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.016683 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.008 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 | 4.5778057068 | -0.8166616338 | -0.1063266852 | 0.102395 | 2.000009 | | 2 | -0.9982339279 | -0.4308445494 | -0.0816702823 | 0.108618 | 2.000000 | | 3 | -1.0208837016 | -0.4617706129 | -0.0844594840 | 0.064160 | 2.000001 | | 4 | -1.0327216425 | -0.5055085031 | -0.0882578274 | 0.000266 | 2.000001 | | 5 | -1.0327225098 | -0.5059592043 | -0.0883039808 | 0.000186 | 2.000001 | | 6 | -1.0327225927 | -0.5058353816 | -0.0882930659 | 0.000008 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.3038410961 au Kinetic energy: 1.0394974138 au Potential energy: -3.3433385099 au ------------------------------------------------- Two-electron energy: 0.5568327892 au Coulomb energy: 1.1509612366 au Exchange energy: -0.5058353816 au Correlation energy: -0.0882930659 au ------------------------------------------------- Electronic energy: -1.7470083069 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0327225927 au ------------------------------------------------- KS HOMO energy: -11.991197 eV KS LUMO energy: -0.720001 eV KS HOMO-LUMO gap: 11.271195 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.71657515 0.27295049 -0.20822655 0.40596960 0.00000000 2 0.15362928 -0.20675151 -0.23274951 6.50065196 0.00000000 3 0.00961403 3.08614613 0.63731023 -4.33963336 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00099263 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.02376284 6 0.02122172 -0.02281456 -0.01441235 -0.05282769 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.02111742 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.50553430 9 -0.00905392 -0.22043608 -0.01027383 1.17629110 0.00000000 10 0.71657515 -0.27295049 -0.20822655 -0.40596960 0.00000000 11 0.15362928 0.20675151 -0.23274951 -6.50065196 0.00000000 12 0.00961403 -3.08614613 0.63731023 4.33963336 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00099263 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.02376284 15 -0.02122172 -0.02281456 0.01441235 -0.05282769 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.02111742 17 0.00000000 0.00000000 0.00000000 0.00000000 -0.50553430 18 0.00905392 -0.22043608 0.01027383 1.17629110 0.00000000 6 7 8 9 10 1 0.00000000 0.37119010 0.00000000 0.00000000 0.55333899 2 0.00000000 -0.89109535 0.00000000 0.00000000 -29.84641086 3 0.00000000 0.45380893 0.00000000 0.00000000 2.94741668 4 -0.02376284 0.00000000 0.01395892 0.00469059 0.00000000 5 0.00099263 0.00000000 -0.00469059 0.01395892 0.00000000 6 0.00000000 0.00931834 0.00000000 0.00000000 0.02098105 7 -0.50553430 0.00000000 -1.87605361 -0.63040755 0.00000000 8 0.02111742 0.00000000 0.63040755 -1.87605361 0.00000000 9 0.00000000 1.21259356 0.00000000 0.00000000 -7.50017262 10 0.00000000 0.37119010 0.00000000 0.00000000 -0.55333899 11 0.00000000 -0.89109535 0.00000000 0.00000000 29.84641086 12 0.00000000 0.45380893 0.00000000 0.00000000 -2.94741668 13 -0.02376284 0.00000000 -0.01395892 -0.00469059 0.00000000 14 0.00099263 0.00000000 0.00469059 -0.01395892 0.00000000 15 0.00000000 -0.00931834 0.00000000 0.00000000 0.02098105 16 -0.50553430 0.00000000 1.87605361 0.63040755 0.00000000 17 0.02111742 0.00000000 -0.63040755 1.87605361 0.00000000 18 0.00000000 -1.21259356 0.00000000 0.00000000 -7.50017262 11 12 13 14 15 1 -1.35226039 -1.58695295 0.00000000 0.00000000 0.69870558 2 0.63405085 -25.01557510 0.00000000 0.00000000 -0.41560699 3 -0.21324932 0.73154818 0.00000000 0.00000000 0.14598890 4 0.00000000 0.00000000 0.12122653 -0.65820271 0.00000000 5 0.00000000 0.00000000 0.65820271 0.12122653 0.00000000 6 -0.01524051 0.45171872 0.00000000 0.00000000 -0.76339069 7 0.00000000 0.00000000 -0.05764102 0.31296349 0.00000000 8 0.00000000 0.00000000 -0.31296349 -0.05764102 0.00000000 9 0.98809726 -7.08085326 0.00000000 0.00000000 0.47420154 10 -1.35226039 1.58695295 0.00000000 0.00000000 0.69870558 11 0.63405085 25.01557510 0.00000000 0.00000000 -0.41560699 12 -0.21324932 -0.73154818 0.00000000 0.00000000 0.14598890 13 0.00000000 0.00000000 0.12122653 -0.65820271 0.00000000 14 0.00000000 0.00000000 0.65820271 0.12122653 0.00000000 15 0.01524051 0.45171872 0.00000000 0.00000000 0.76339069 16 0.00000000 0.00000000 -0.05764102 0.31296349 0.00000000 17 0.00000000 0.00000000 -0.31296349 -0.05764102 0.00000000 18 -0.98809726 -7.08085326 0.00000000 0.00000000 -0.47420154 16 17 18 1 0.00000000 0.00000000 -4.41757967 2 0.00000000 0.00000000 8.07831192 3 0.00000000 0.00000000 -0.45325849 4 1.04413788 0.23020024 0.00000000 5 -0.23020024 1.04413788 0.00000000 6 0.00000000 0.00000000 -2.16345664 7 -0.75495321 -0.16644393 0.00000000 8 0.16644393 -0.75495321 0.00000000 9 0.00000000 0.00000000 2.19163132 10 0.00000000 0.00000000 4.41757967 11 0.00000000 0.00000000 -8.07831192 12 0.00000000 0.00000000 0.45325849 13 -1.04413788 -0.23020024 0.00000000 14 0.23020024 -1.04413788 0.00000000 15 0.00000000 0.00000000 -2.16345664 16 0.75495321 0.16644393 0.00000000 17 -0.16644393 0.75495321 0.00000000 18 0.00000000 0.00000000 2.19163132 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.44066836 2 -0.02645956 3 -0.00232818 4 0.08111937 5 0.11878331 6 0.11878331 7 0.26752258 8 0.31480480 9 0.31480480 10 0.40081535 11 0.49139326 12 0.94160661 13 1.24684347 14 1.24684347 15 1.69259575 16 1.86414675 17 1.86414675 18 3.25194550 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0327225927 au GIC Ensemble energy: -0.9622621531 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1358653947 au Kinetic energy state 2: 0.3649215478 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6465582699 au Potential energy state 2: -1.2208001899 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3367392243 au Hartree energy state 2: 0.4141988396 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5715604165 au Exchange energy state 2: -0.0457601370 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0949846155 au Correlation energy state 2: -0.0414522182 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: -1.1262129687 au Individual energy state 2: 0.1853935565 au ------------------------------------------------- Excitation energy 1 -> 2: 1.3116065252 au x energy contribution : 0.5258002795 au c energy contribution : 0.0535323973 au xc energy contribution : 0.5793326768 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 35.6906314633 eV x energy contribution : 14.3077543750 eV c energy contribution : 1.4566907266 eV xc energy contribution : 15.7644451016 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 = 4.314 seconds