****************************************** * 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 0.97500000 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 ----------------------------------------------------------------------- 1-3 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 0.001383 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.031347 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.014 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 | 5.1281918933 | -0.9170302670 | -0.1134505631 | 0.110228 | 2.000010 | | 2 | -1.0639445133 | -0.4528920254 | -0.0847696485 | 0.136571 | 2.000000 | | 3 | -1.0904496681 | -0.4835769069 | -0.0875224099 | 0.094147 | 2.000001 | | 4 | -1.1125666285 | -0.5442251748 | -0.0926316509 | 0.003313 | 2.000001 | | 5 | -1.1126027171 | -0.5468444283 | -0.0928516814 | 0.000126 | 2.000001 | | 6 | -1.1126027387 | -0.5467843212 | -0.0928469871 | 0.000001 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.4529347127 au Kinetic energy: 1.0665790456 au Potential energy: -3.5195137583 au ------------------------------------------------- Two-electron energy: 0.6260462597 au Coulomb energy: 1.2656775680 au Exchange energy: -0.5467843212 au Correlation energy: -0.0928469871 au ------------------------------------------------- Electronic energy: -1.8268884530 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.1126027387 au ------------------------------------------------- KS HOMO energy: -10.563538 eV KS LUMO energy: -0.052697 eV KS HOMO-LUMO gap: 10.510841 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.69317896 -0.23376595 -0.20550845 -0.38767884 0.00000000 2 0.16681759 0.50041784 -0.25912239 -7.05866921 0.00000000 3 0.01307237 -3.32915588 0.64854062 4.21366910 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 0.00045347 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01730156 6 0.01813021 0.01884137 -0.01385741 0.05299404 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.01333702 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.50885547 9 -0.00903600 0.26926807 0.01343230 -1.30024202 0.00000000 10 0.69317896 0.23376595 -0.20550845 0.38767884 0.00000000 11 0.16681759 -0.50041784 -0.25912239 7.05866921 0.00000000 12 0.01307237 3.32915588 0.64854062 -4.21366910 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.00045347 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.01730156 15 -0.01813021 0.01884137 0.01385741 0.05299404 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.01333702 17 0.00000000 0.00000000 0.00000000 0.00000000 -0.50885547 18 0.00903600 0.26926807 -0.01343230 -1.30024202 0.00000000 6 7 8 9 10 1 0.00000000 0.36874793 0.00000000 0.00000000 -0.52935043 2 0.00000000 -0.87645423 0.00000000 0.00000000 30.13921036 3 0.00000000 0.43647971 0.00000000 0.00000000 -2.87265647 4 -0.01730156 0.00000000 -0.00971129 0.01482050 0.00000000 5 -0.00045347 0.00000000 0.01482050 0.00971129 0.00000000 6 0.00000000 0.00623670 0.00000000 0.00000000 -0.02543047 7 -0.50885547 0.00000000 1.08590407 -1.65720938 0.00000000 8 -0.01333702 0.00000000 -1.65720938 -1.08590407 0.00000000 9 0.00000000 1.22809638 0.00000000 0.00000000 7.60253142 10 0.00000000 0.36874793 0.00000000 0.00000000 0.52935043 11 0.00000000 -0.87645423 0.00000000 0.00000000 -30.13921036 12 0.00000000 0.43647971 0.00000000 0.00000000 2.87265647 13 -0.01730156 0.00000000 0.00971129 -0.01482050 0.00000000 14 -0.00045347 0.00000000 -0.01482050 -0.00971129 0.00000000 15 0.00000000 -0.00623670 0.00000000 0.00000000 -0.02543047 16 -0.50885547 0.00000000 -1.08590407 1.65720938 0.00000000 17 -0.01333702 0.00000000 1.65720938 1.08590407 0.00000000 18 0.00000000 -1.22809638 0.00000000 0.00000000 7.60253142 11 12 13 14 15 1 1.36959462 1.58075374 0.00000000 0.00000000 0.69059591 2 -0.64412301 24.53300063 0.00000000 0.00000000 -0.41053122 3 0.21679594 -0.70070580 0.00000000 0.00000000 0.14386280 4 0.00000000 0.00000000 -0.21171287 -0.63511451 0.00000000 5 0.00000000 0.00000000 -0.63511451 0.21171287 0.00000000 6 0.01349059 -0.46240122 0.00000000 0.00000000 -0.76354496 7 0.00000000 0.00000000 0.09908302 0.29723779 0.00000000 8 0.00000000 0.00000000 0.29723779 -0.09908302 0.00000000 9 -0.97003020 6.95507005 0.00000000 0.00000000 0.47152153 10 1.36959462 -1.58075374 0.00000000 0.00000000 0.69059591 11 -0.64412301 -24.53300063 0.00000000 0.00000000 -0.41053122 12 0.21679594 0.70070580 0.00000000 0.00000000 0.14386280 13 0.00000000 0.00000000 -0.21171287 -0.63511451 0.00000000 14 0.00000000 0.00000000 -0.63511451 0.21171287 0.00000000 15 -0.01349059 -0.46240122 0.00000000 0.00000000 0.76354496 16 0.00000000 0.00000000 0.09908302 0.29723779 0.00000000 17 0.00000000 0.00000000 0.29723779 -0.09908302 0.00000000 18 0.97003020 6.95507005 0.00000000 0.00000000 -0.47152153 16 17 18 1 0.00000000 0.00000000 -4.42662303 2 0.00000000 0.00000000 7.98950775 3 0.00000000 0.00000000 -0.45072910 4 1.06263197 0.11803498 0.00000000 5 -0.11803498 1.06263197 0.00000000 6 0.00000000 0.00000000 -2.16118508 7 -0.76284864 -0.08473567 0.00000000 8 0.08473567 -0.76284864 0.00000000 9 0.00000000 0.00000000 2.16609205 10 0.00000000 0.00000000 4.42662303 11 0.00000000 0.00000000 -7.98950775 12 0.00000000 0.00000000 0.45072910 13 -1.06263197 -0.11803498 0.00000000 14 0.11803498 -1.06263197 0.00000000 15 0.00000000 0.00000000 -2.16118508 16 0.76284864 0.08473567 0.00000000 17 -0.08473567 0.76284864 0.00000000 18 0.00000000 0.00000000 2.16609205 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.38820286 2 -0.00193658 3 0.01631816 4 0.10701432 5 0.14338538 6 0.14338538 7 0.29411994 8 0.33822378 9 0.33822378 10 0.42749156 11 0.52276949 12 0.98212877 13 1.29470526 14 1.29470526 15 1.74068930 16 1.90904332 17 1.90904332 18 3.30187511 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.1126027387 au GIC Ensemble energy: -1.0964319142 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.0859150265 au Kinetic energy state 2: 0.3124757908 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.5809382531 au Potential energy state 2: -1.1239584632 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3047324222 au Hartree energy state 2: 0.3893712340 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5610862787 au Exchange energy state 2: 0.0109920231 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0944100102 au Correlation energy state 2: -0.0318890861 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: -1.1315013790 au Individual energy state 2: 0.2712772129 au ------------------------------------------------- Excitation energy 1 -> 2: 1.4027785919 au x energy contribution : 0.5720783018 au c energy contribution : 0.0625209242 au xc energy contribution : 0.6345992260 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 38.1715497658 eV x energy contribution : 15.5670435050 eV c energy contribution : 1.7012810015 eV xc energy contribution : 17.2683245065 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 = 4.153 seconds