****************************************** * 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 0.72500000 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 ----------------------------------------------------------------------- 1-4 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 0.016395 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.899372 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.415 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: RMFL20 * ******************************************************************* ------------------------------------------------------------------------------------------ | # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl | ------------------------------------------------------------------------------------------ | 1 | 15.1130893232 | -0.7617726395 | -0.0812062913 | 0.097247 | 2.000014 | | 2 | -0.9206449131 | -0.4573258840 | -0.0646413383 | 0.044032 | 2.000000 | | 3 | -0.9295697110 | -0.4892315949 | -0.0671778133 | 0.014643 | 2.000000 | | 4 | -0.9306883406 | -0.5033434588 | -0.0683701013 | 0.000486 | 2.000000 | | 5 | -0.9306904503 | -0.5036786970 | -0.0684070320 | 0.000029 | 2.000000 | | 6 | -0.9306904560 | -0.5036897716 | -0.0684082774 | 0.000000 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.1074912581 au Kinetic energy: 1.0601926941 au Potential energy: -3.1676839521 au ------------------------------------------------- Two-electron energy: 0.4625150877 au Coulomb energy: 1.0346131368 au Exchange energy: -0.5036897716 au Correlation energy: -0.0684082774 au ------------------------------------------------- Electronic energy: -1.6449761703 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9306904560 au ------------------------------------------------- KS HOMO energy: -14.220688 eV KS LUMO energy: -1.484817 eV KS HOMO-LUMO gap: 12.735871 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.88487941 -0.35553167 0.17773554 0.26726502 0.00000000 2 -0.28902518 -0.17382081 0.03988821 -0.45358012 0.00000000 3 -0.09606712 1.60030790 0.31005048 -3.15886318 0.00000000 4 -0.00010830 -2.12203213 -0.61965091 -5.36631183 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0.00000000 0.00000000 0.00000000 0.00000000 41 0.06203595 -1.29549195 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77591587 -0.47883194 -0.84261129 43 -1.29549194 -0.06203595 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.62736174 1.23488894 -3.60901927 45 0.00000000 0.00000000 -3.26942083 -0.19435434 -1.01342412 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.01505158 0.31432094 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.26942084 -0.19435434 -1.01342412 49 0.31432094 0.01505158 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35315845 0.11233120 -1.85603302 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.52260066 2 -0.05456603 3 -0.02280710 4 0.03926564 5 0.04996017 6 0.04996020 7 0.14386998 8 0.18006682 9 0.18006683 10 0.20513086 11 0.25312261 12 0.36613246 13 0.56594657 14 0.56594673 15 0.60848096 16 0.62039578 17 0.62039581 18 0.67932812 19 0.67932813 20 0.75572890 21 0.81788186 22 0.84732729 23 0.84732757 24 0.85731698 25 0.85731701 26 1.01493711 27 1.48780375 28 1.61675477 29 1.61675477 30 2.01226337 31 2.49066832 32 2.65306114 33 3.07795958 34 3.07795960 35 3.12487601 36 3.12487725 37 3.75459407 38 3.92767428 39 3.92767638 40 3.93492923 41 3.93492924 42 4.02856476 43 4.02856478 44 4.66464571 45 5.04913906 46 5.22916802 47 5.22916803 48 5.24950052 49 5.47051250 50 9.37734351 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9306904560 au GIC Ensemble energy: -0.8174603431 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2601524755 au Kinetic energy state 2: 0.5330259976 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7976982975 au Potential energy state 2: -1.5067370418 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3928434439 au Hartree energy state 2: 0.5023312072 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6376221426 au Exchange energy state 2: -0.1505953455 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0771603694 au Correlation energy state 2: -0.0457321343 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0403842216 au c ensemble derivative state 1: -0.0020170296 au xc ensemble derivative state 1: 0.0383671920 au x ensemble derivative state 2: -0.1064674934 au c ensemble derivative state 2: 0.0053176235 au xc ensemble derivative state 2: -0.1011498699 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1068319837 au Individual energy state 2: -0.0545714723 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0522605115 au x energy contribution : 0.4870267971 au c energy contribution : 0.0314282352 au xc energy contribution : 0.5184550323 au x ensemble derivative : -0.1468517150 au c ensemble derivative : 0.0073346531 au xc ensemble derivative : -0.1395170619 au ------------------------------------------------- Excitation energy 1 -> 2: 28.6334669711 eV x energy contribution : 13.2526741784 eV c energy contribution : 0.8552058391 eV xc energy contribution : 14.1078800175 eV x ensemble derivative : -3.9960387046 eV c ensemble derivative : 0.1995860779 eV xc ensemble derivative : -3.7964526267 eV ------------------------------------------------- Total CPU time for GOC-RKS = 103.759 seconds