****************************************** * 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 0.97500000 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 ----------------------------------------------------------------------- 1-4 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 0.014497 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.782531 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.413 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 | 17.0321593783 | -0.8063369221 | -0.1057302882 | 0.054463 | 2.000019 | | 2 | -1.1206928547 | -0.5464602844 | -0.0920854040 | 0.036459 | 2.000000 | | 3 | -1.1215365386 | -0.5498518412 | -0.0924311468 | 0.022233 | 2.000000 | | 4 | -1.1219423946 | -0.5521001461 | -0.0927150554 | 0.001260 | 2.000000 | | 5 | -1.1219454035 | -0.5528286845 | -0.0927779116 | 0.000037 | 2.000000 | | 6 | -1.1219454063 | -0.5528444488 | -0.0927794994 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.4576429457 au Kinetic energy: 1.1003337639 au Potential energy: -3.5579767097 au ------------------------------------------------- Two-electron energy: 0.6214118251 au Coulomb energy: 1.2670357733 au Exchange energy: -0.5528444488 au Correlation energy: -0.0927794994 au ------------------------------------------------- Electronic energy: -1.8362311206 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.1219454063 au ------------------------------------------------- KS HOMO energy: -10.701477 eV KS LUMO energy: -0.118268 eV KS HOMO-LUMO gap: 10.583209 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.81471979 -0.23549318 0.13633199 -0.23942676 0.00000000 2 0.27759640 -0.24010693 0.03296343 0.78969176 0.00000000 3 0.12563988 0.19294425 0.50939854 5.93328467 0.00000000 4 0.00458028 -3.47943148 -0.68961646 4.91612211 0.00000000 5 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0.00000000 42 0.00000000 0.00000000 -1.77229801 -0.42883914 -0.83201881 43 -1.27984819 -0.07172421 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.65894487 1.26197736 -3.59606471 45 0.00000000 0.00000000 -3.22728532 -0.15752355 -0.99492080 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.01794206 0.32015845 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.22728533 -0.15752355 -0.99492080 49 0.32015844 0.01794206 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35429878 0.12396773 -1.84002931 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.39327203 2 -0.00434628 3 0.00739995 4 0.08129233 5 0.09556323 6 0.09556324 7 0.18875941 8 0.22205580 9 0.22205581 10 0.24046708 11 0.30592660 12 0.41483007 13 0.61711301 14 0.61711302 15 0.67068628 16 0.70466506 17 0.70466511 18 0.73396359 19 0.73396362 20 0.81259682 21 0.88517800 22 0.89752553 23 0.89752561 24 0.90904251 25 0.90904254 26 1.07487609 27 1.57258762 28 1.69611836 29 1.69611837 30 2.08683123 31 2.58387606 32 2.74817080 33 3.21786897 34 3.21786904 35 3.24150872 36 3.24150987 37 3.87767329 38 4.03690033 39 4.03690241 40 4.04658235 41 4.04658237 42 4.13122281 43 4.13122281 44 4.77279392 45 5.15401503 46 5.35740259 47 5.35740266 48 5.36403575 49 5.59984289 50 9.50498360 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.1219454063 au GIC Ensemble energy: -1.1052421276 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1210869138 au Kinetic energy state 2: 0.2909609208 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6215892660 au Potential energy state 2: -1.0770870124 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3072360667 au Hartree energy state 2: 0.3673554802 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5675882733 au Exchange energy state 2: 0.0221647058 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0943944421 au Correlation energy state 2: -0.0297967333 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0043463695 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0043463695 au x ensemble derivative state 2: -0.1695084087 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.1695084087 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1366169172 au Individual energy state 2: 0.1183746667 au ------------------------------------------------- Excitation energy 1 -> 2: 1.2549915839 au x energy contribution : 0.5897529791 au c energy contribution : 0.0645977088 au xc energy contribution : 0.6543506879 au x ensemble derivative : -0.1738547782 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1738547782 au ------------------------------------------------- Excitation energy 1 -> 2: 34.1500604410 eV x energy contribution : 16.0479959698 eV c energy contribution : 1.7577931913 eV xc energy contribution : 17.8057891611 eV x ensemble derivative : -4.7308294805 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -4.7308294805 eV ------------------------------------------------- Total CPU time for GOC-RKS = 36.247 seconds