****************************************** * 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 0.70000000 2 0.30000000 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 0.014435 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.935785 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.418 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 | 14.8985144081 | -0.7595156818 | -0.1009928752 | 0.105823 | 2.000013 | | 2 | -0.9149360900 | -0.4533341846 | -0.0784642672 | 0.044170 | 2.000000 | | 3 | -0.9253234981 | -0.4903864491 | -0.0823784055 | 0.013108 | 2.000000 | | 4 | -0.9262802704 | -0.5031271522 | -0.0837951576 | 0.000551 | 2.000000 | | 5 | -0.9262832655 | -0.5037190271 | -0.0838681008 | 0.000012 | 2.000000 | | 6 | -0.9262832722 | -0.5037187109 | -0.0838688990 | 0.000001 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.0797462941 au Kinetic energy: 1.0691093697 au Potential energy: -3.1488556639 au ------------------------------------------------- Two-electron energy: 0.4391773077 au Coulomb energy: 1.0267649176 au Exchange energy: -0.5037187109 au Correlation energy: -0.0838688990 au ------------------------------------------------- Electronic energy: -1.6405689865 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9262832722 au ------------------------------------------------- KS HOMO energy: -14.714546 eV KS LUMO energy: -1.699511 eV KS HOMO-LUMO gap: 13.015036 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.89376339 -0.37816206 -0.18690675 0.26620115 0.00000000 2 0.29010378 -0.17974120 -0.04466223 -0.40165353 0.00000000 3 0.09273921 1.67213586 -0.27281233 -2.66289834 0.00000000 4 -0.00030466 -1.88667660 0.60601263 -5.40274633 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-0.00000000 41 0.07311177 -1.29660230 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77645850 -0.48635001 -0.84400657 43 -1.29660230 -0.07311177 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.62310342 1.23040063 -3.61063406 45 0.00000000 0.00000000 -3.27579724 -0.20004467 -1.01601736 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.01768597 0.31365217 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.27579727 -0.20004468 -1.01601736 49 0.31365218 0.01768597 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35319120 0.11009754 -1.85834945 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.54074960 2 -0.06245586 3 -0.02550737 4 0.03552549 5 0.04368325 6 0.04368339 7 0.13897445 8 0.17531051 9 0.17531056 10 0.20116359 11 0.24707909 12 0.36082081 13 0.55867422 14 0.55867454 15 0.59980910 16 0.60918721 17 0.60918732 18 0.67139232 19 0.67139239 20 0.74829910 21 0.80848755 22 0.83970312 23 0.83970359 24 0.84950924 25 0.84950934 26 1.00686762 27 1.47575747 28 1.60551481 29 1.60551492 30 2.00120360 31 2.47808232 32 2.63983528 33 3.05925136 34 3.05925148 35 3.10899322 36 3.10899458 37 3.73736689 38 3.91232119 39 3.91232341 40 3.91907171 41 3.91907178 42 4.01378743 43 4.01378754 44 4.64910211 45 5.03488042 46 5.21129140 47 5.21129158 48 5.23367216 49 5.45239253 50 9.35928840 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9262832722 au GIC Ensemble energy: -0.8117995246 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2769856745 au Kinetic energy state 2: 0.5840646584 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8178426932 au Potential energy state 2: -1.5878859288 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4026970707 au Hartree energy state 2: 0.5312023934 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6445067630 au Exchange energy state 2: -0.1752132606 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0958128097 au Correlation energy state 2: -0.0559997773 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0437392392 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0437392392 au x ensemble derivative state 2: -0.1020582249 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.1020582249 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1204545671 au Individual energy state 2: -0.0916044254 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0288501417 au x energy contribution : 0.4692935025 au c energy contribution : 0.0398130324 au xc energy contribution : 0.5091065349 au x ensemble derivative : -0.1457974641 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1457974641 au ------------------------------------------------- Excitation energy 1 -> 2: 27.9964383630 eV x energy contribution : 12.7701266521 eV c energy contribution : 1.0833677931 eV xc energy contribution : 13.8534944452 eV x ensemble derivative : -3.9673510759 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -3.9673510759 eV ------------------------------------------------- Total CPU time for GOC-RKS = 37.773 seconds