****************************************** * 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 0.72500000 2 0.27500000 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 0.001419 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.024883 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.010 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 | 3.7738610158 | -0.6800470479 | -0.0969876577 | 0.089847 | 2.000008 | | 2 | -0.8838808508 | -0.4019886675 | -0.0782739664 | 0.070885 | 2.000000 | | 3 | -0.9007305631 | -0.4432632530 | -0.0823356643 | 0.016680 | 2.000001 | | 4 | -0.9017770757 | -0.4549166566 | -0.0833406877 | 0.000151 | 2.000001 | | 5 | -0.9017774790 | -0.4552019535 | -0.0833708149 | 0.000119 | 2.000001 | | 6 | -0.9017775317 | -0.4550940348 | -0.0833594168 | 0.000008 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.0946311607 au Kinetic energy: 1.0082261582 au Potential energy: -3.1028573189 au ------------------------------------------------- Two-electron energy: 0.4785679147 au Coulomb energy: 1.0170213663 au Exchange energy: -0.4550940348 au Correlation energy: -0.0833594168 au ------------------------------------------------- Electronic energy: -1.6160632460 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9017775317 au ------------------------------------------------- KS HOMO energy: -13.810961 eV KS LUMO energy: -1.358484 eV KS HOMO-LUMO gap: 12.452477 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.74582242 -0.35523936 0.22318343 0.41183121 0.00000000 2 0.13588284 -0.40145033 0.19044093 5.64648589 0.00000000 3 0.00620504 -2.49464298 -0.61864112 -4.62344393 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00547699 5 0.00000000 0.00000000 0.00000000 0.00000000 0.03209145 6 0.02579044 0.03059745 0.01575973 -0.05045843 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.08441391 8 0.00000000 0.00000000 0.00000000 0.00000000 0.49460815 9 -0.00918414 0.12313898 0.03705654 0.99998164 0.00000000 10 0.74582242 0.35523936 0.22318343 -0.41183121 0.00000000 11 0.13588284 0.40145033 0.19044093 -5.64648589 0.00000000 12 0.00620504 2.49464298 -0.61864112 4.62344393 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00547699 14 0.00000000 0.00000000 0.00000000 0.00000000 0.03209145 15 -0.02579044 0.03059745 -0.01575973 -0.05045843 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.08441391 17 0.00000000 0.00000000 0.00000000 0.00000000 0.49460815 18 0.00918414 0.12313898 -0.03705654 0.99998164 0.00000000 6 7 8 9 10 1 0.00000000 0.37952539 0.00000000 0.00000000 0.58592621 2 0.00000000 -0.91258988 0.00000000 0.00000000 -29.37857503 3 0.00000000 0.47937783 0.00000000 0.00000000 3.06147168 4 -0.03209145 0.00000000 -0.01008653 -0.00169296 0.00000000 5 -0.00547699 0.00000000 0.00169296 -0.01008653 0.00000000 6 0.00000000 0.01456090 0.00000000 0.00000000 0.01461300 7 -0.49460815 0.00000000 1.94861194 0.32706263 0.00000000 8 -0.08441391 0.00000000 -0.32706263 1.94861194 0.00000000 9 0.00000000 1.18407922 0.00000000 0.00000000 -7.34042366 10 0.00000000 0.37952539 0.00000000 0.00000000 -0.58592621 11 0.00000000 -0.91258988 0.00000000 0.00000000 29.37857503 12 0.00000000 0.47937783 0.00000000 0.00000000 -3.06147168 13 -0.03209145 0.00000000 0.01008653 0.00169296 0.00000000 14 -0.00547699 0.00000000 -0.00169296 0.01008653 0.00000000 15 0.00000000 -0.01456090 0.00000000 0.00000000 0.01461300 16 -0.49460815 0.00000000 -1.94861194 -0.32706263 0.00000000 17 -0.08441391 0.00000000 0.32706263 -1.94861194 0.00000000 18 0.00000000 -1.18407922 0.00000000 0.00000000 -7.34042366 11 12 13 14 15 1 -1.32545641 -1.59464379 0.00000000 0.00000000 0.71026886 2 0.61613642 -25.71940465 0.00000000 0.00000000 -0.42355472 3 -0.21009723 0.77659446 0.00000000 0.00000000 0.14929183 4 0.00000000 0.00000000 -0.00340449 -0.66889527 0.00000000 5 0.00000000 0.00000000 -0.66889527 0.00340449 0.00000000 6 -0.01706592 0.43594308 0.00000000 0.00000000 -0.76310271 7 0.00000000 0.00000000 0.00165329 0.32482895 0.00000000 8 0.00000000 0.00000000 0.32482895 -0.00165329 0.00000000 9 1.01893640 -7.26301987 0.00000000 0.00000000 0.47962634 10 -1.32545641 1.59464379 0.00000000 0.00000000 0.71026886 11 0.61613642 25.71940465 0.00000000 0.00000000 -0.42355472 12 -0.21009723 -0.77659446 0.00000000 0.00000000 0.14929183 13 0.00000000 0.00000000 -0.00340449 -0.66889527 0.00000000 14 0.00000000 0.00000000 -0.66889527 0.00340449 0.00000000 15 0.01706592 0.43594308 0.00000000 0.00000000 0.76310271 16 0.00000000 0.00000000 0.00165329 0.32482895 0.00000000 17 0.00000000 0.00000000 0.32482895 -0.00165329 0.00000000 18 -1.01893640 -7.26301987 0.00000000 0.00000000 -0.47962634 16 17 18 1 0.00000000 0.00000000 -4.40419446 2 0.00000000 0.00000000 8.21676167 3 0.00000000 0.00000000 -0.45760412 4 1.06836490 0.04387190 0.00000000 5 -0.04387190 1.06836490 0.00000000 6 0.00000000 0.00000000 -2.16670343 7 -0.78074478 -0.03206092 0.00000000 8 0.03206092 -0.78074478 0.00000000 9 0.00000000 0.00000000 2.23118108 10 0.00000000 0.00000000 4.40419446 11 0.00000000 0.00000000 -8.21676167 12 0.00000000 0.00000000 0.45760412 13 -1.06836490 -0.04387190 0.00000000 14 0.04387190 -1.06836490 0.00000000 15 0.00000000 0.00000000 -2.16670343 16 0.78074478 0.03206092 0.00000000 17 -0.03206092 0.78074478 0.00000000 18 0.00000000 0.00000000 2.23118108 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.50754345 2 -0.04992336 3 -0.01659842 4 0.05891725 5 0.09021837 6 0.09021837 7 0.24070631 8 0.28950215 9 0.28950215 10 0.37317762 11 0.45651574 12 0.89504761 13 1.18812635 14 1.18812635 15 1.63402621 16 1.81011927 17 1.81011927 18 3.18999394 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9017775317 au GIC Ensemble energy: -0.7869754996 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2012120289 au Kinetic energy state 2: 0.4994452262 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7289291753 au Potential energy state 2: -1.4523042429 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3777228581 au Hartree energy state 2: 0.4835430048 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5789428348 au Exchange energy state 2: -0.1285835621 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0952857975 au Correlation energy state 2: -0.0519171404 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: -1.1099372063 au Individual energy state 2: 0.0644689999 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1744062062 au x energy contribution : 0.4503592727 au c energy contribution : 0.0433686571 au xc energy contribution : 0.4937279298 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 31.9572206200 eV x energy contribution : 12.2549000173 eV c energy contribution : 1.1801212690 eV xc energy contribution : 13.4350212863 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 = 4.737 seconds