****************************************** * 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 0.52500000 2 0.47500000 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 0.030779 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 1.691303 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.769 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 | 10.8056617236 | -0.6536302288 | -0.0925562156 | 0.291157 | 2.000015 | | 2 | -0.7632639599 | -0.4342240669 | -0.0755503786 | 0.026256 | 2.000000 | | 3 | -0.7727960617 | -0.5168588723 | -0.0838578545 | 0.016150 | 2.000000 | | 4 | -0.7755421518 | -0.4926756302 | -0.0816517161 | 0.002097 | 2.000000 | | 5 | -0.7755921563 | -0.4888924307 | -0.0812858174 | 0.000142 | 2.000000 | | 6 | -0.7755922788 | -0.4890226185 | -0.0812976766 | 0.000031 | 2.000000 | | 7 | -0.7755922840 | -0.4890374277 | -0.0812990314 | 0.000001 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8594405052 au Kinetic energy: 1.0797125134 au Potential energy: -2.9391530187 au ------------------------------------------------- Two-electron energy: 0.3695625070 au Coulomb energy: 0.9398989661 au Exchange energy: -0.4890374277 au Correlation energy: -0.0812990314 au ------------------------------------------------- Electronic energy: -1.4898779983 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.7755922840 au ------------------------------------------------- KS HOMO energy: -16.605109 eV KS LUMO energy: -2.431330 eV KS HOMO-LUMO gap: 14.173779 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.93628596 -0.46661737 0.21976024 0.00000000 0.00000000 2 0.29221771 -0.22928494 0.06768626 0.00000000 0.00000000 3 0.08176079 1.13818720 0.14911894 0.00000000 0.00000000 4 -0.00164747 -1.21294525 -0.56244238 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 -0.01980438 0.00000004 6 0.00000000 0.00000000 0.00000000 -0.00000004 -0.01980438 7 0.01736134 0.01483442 0.00693677 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 -0.05552697 0.00000012 9 0.00000000 0.00000000 0.00000000 -0.00000012 -0.05552697 10 0.02449059 0.08635903 0.02900582 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 -0.47638652 0.00000104 12 0.00000000 0.00000000 0.00000000 -0.00000104 -0.47638651 13 0.00446515 0.55902630 0.21263931 0.00000000 0.00000000 14 0.00068577 -0.00005756 -0.00522159 0.00000000 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 -0.00376674 0.00000001 17 0.00068577 -0.00005756 -0.00522159 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00376674 19 0.00389090 0.00720935 -0.00331260 0.00000000 0.00000000 20 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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 -1.30735308 0.00001081 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77837117 -0.52131442 -0.85055611 43 0.00001081 1.30735308 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.60114252 1.20942223 -3.61844924 45 0.00000000 0.00000000 -3.30184955 -0.22648075 -1.02718651 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.31038757 -0.00000257 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.30184955 -0.22648075 -1.02718651 49 -0.00000257 -0.31038757 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35049217 0.10059696 -1.86868794 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.61022651 2 -0.08934972 3 -0.03279886 4 0.02418607 5 0.02418607 6 0.02735600 7 0.12656285 8 0.16290348 9 0.16290348 10 0.19090408 11 0.23197911 12 0.34593023 13 0.53702969 14 0.53703426 15 0.57158157 16 0.57158157 17 0.57510271 18 0.64788068 19 0.64788068 20 0.72496604 21 0.78169333 22 0.81633647 23 0.81633946 24 0.82822275 25 0.82822275 26 0.98131193 27 1.43747304 28 1.56904285 29 1.56904285 30 1.96770818 31 2.43287910 32 2.59257789 33 2.98734364 34 2.98734364 35 3.05175442 36 3.05175678 37 3.67380871 38 3.85782983 39 3.85783190 40 3.86315421 41 3.86315421 42 3.96186871 43 3.96186871 44 4.59492447 45 4.98388694 46 5.14507166 47 5.14507166 48 5.17502308 49 5.38567214 50 9.29230441 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.7755922840 au GIC Ensemble energy: -0.6560576029 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3542364809 au Kinetic energy state 2: 0.7762912863 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.9073998042 au Potential energy state 2: -1.8689855189 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4465526576 au Hartree energy state 2: 0.6315652673 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6743858214 au Exchange energy state 2: -0.2841786767 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0955670106 au Correlation energy state 2: -0.0655291596 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0639938947 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0639938947 au x ensemble derivative state 2: -0.0707300942 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.0707300942 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0982838888 au Individual energy state 2: -0.1672811816 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9310027072 au x energy contribution : 0.3902071447 au c energy contribution : 0.0300378510 au xc energy contribution : 0.4202449957 au x ensemble derivative : -0.1347239889 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1347239889 au ------------------------------------------------- Excitation energy 1 -> 2: 25.3338740514 eV x energy contribution : 10.6180772410 eV c energy contribution : 0.8173715595 eV xc energy contribution : 11.4354488006 eV x ensemble derivative : -3.6660264676 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -3.6660264676 eV ------------------------------------------------- Total CPU time for GOC-RKS = 49.403 seconds