****************************************** * 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 0.87500000 2 0.12500000 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 0.015299 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 1.210454 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.397 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: 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 | 16.2880083528 | -0.7535723505 | -0.1035195448 | 0.048969 | 2.000017 | | 2 | -1.0346314301 | -0.4878958900 | -0.0861127882 | 0.032858 | 2.000000 | | 3 | -1.0368927753 | -0.4996170811 | -0.0873015159 | 0.013779 | 2.000000 | | 4 | -1.0374488161 | -0.5053133999 | -0.0879695045 | 0.002262 | 2.000000 | | 5 | -1.0374641195 | -0.5068099453 | -0.0881313190 | 0.000044 | 2.000000 | | 6 | -1.0374641329 | -0.5067959873 | -0.0881314192 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.3068725140 au Kinetic energy: 1.0686410421 au Potential energy: -3.3755135561 au ------------------------------------------------- Two-electron energy: 0.5551226668 au Coulomb energy: 1.1500500733 au Exchange energy: -0.5067959873 au Correlation energy: -0.0881314192 au ------------------------------------------------- Electronic energy: -1.7517498471 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0374641329 au ------------------------------------------------- KS HOMO energy: -12.078207 eV KS LUMO energy: -0.765816 eV KS HOMO-LUMO gap: 11.312391 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.83860515 0.26689454 -0.14674668 -0.25476494 0.00000000 2 -0.28348645 0.18423130 -0.02380840 0.65382567 0.00000000 3 -0.11352308 -1.35897630 -0.44388444 4.92645063 0.00000000 4 -0.00261320 3.04938292 0.66482541 5.08681074 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-0.00000000 -0.00000000 41 0.07237023 1.28514574 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77357332 -0.44446053 -0.83560217 43 -1.28514579 0.07237023 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.64903328 1.25392750 -3.60051641 45 0.00000000 0.00000000 -3.24138656 -0.16899509 -1.00134222 46 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000 47 -0.01791509 -0.31813491 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.24138670 -0.16899511 -1.00134222 49 0.31813495 -0.01791509 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35432621 0.12067969 -1.84524964 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.44386593 2 -0.02814323 3 -0.01012613 4 0.05868925 5 0.07469699 6 0.07469723 7 0.16537338 8 0.19988049 9 0.19988061 10 0.22196977 11 0.27771356 12 0.39051184 13 0.59400519 14 0.59400523 15 0.64214495 16 0.66854493 17 0.66854540 18 0.70897681 19 0.70897695 20 0.78712869 21 0.85469058 22 0.87531777 23 0.87531787 24 0.88579773 25 0.88579785 26 1.04797431 27 1.53617619 28 1.66190283 29 1.66190326 30 2.05449521 31 2.54575339 32 2.70939641 33 3.16252802 34 3.16252862 35 3.19395059 36 3.19395183 37 3.82880478 38 3.99215285 39 3.99215502 40 4.00131976 41 4.00132020 42 4.08936808 43 4.08936850 44 4.72905845 45 5.11121749 46 5.30645040 47 5.30645129 48 5.31813867 49 5.54890954 50 9.45521098 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0374641329 au GIC Ensemble energy: -0.9655322033 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1710475390 au Kinetic energy state 2: 0.3517955640 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6870562617 au Potential energy state 2: -1.1947146170 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3390814012 au Hartree energy state 2: 0.4022862150 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5735317145 au Exchange energy state 2: -0.0396458967 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0949439213 au Correlation energy state 2: -0.0404439046 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: -1.1311172431 au Individual energy state 2: 0.1935630750 au ------------------------------------------------- Excitation energy 1 -> 2: 1.3246803180 au x energy contribution : 0.5338858178 au c energy contribution : 0.0545000168 au xc energy contribution : 0.5883858345 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 36.0463874871 eV x energy contribution : 14.5277730786 eV c energy contribution : 1.4830209940 eV xc energy contribution : 16.0107940726 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 = 37.678 seconds