****************************************** * 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 0.014470 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.868112 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: 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 | 14.9644651806 | -0.6935649094 | -0.1009928752 | 0.106316 | 2.000013 | | 2 | -0.8696308323 | -0.4008541803 | -0.0769786075 | 0.049540 | 2.000000 | | 3 | -0.8815126813 | -0.4340177690 | -0.0808178716 | 0.015910 | 2.000000 | | 4 | -0.8830208659 | -0.4501234926 | -0.0827669305 | 0.000407 | 2.000000 | | 5 | -0.8830224860 | -0.4499265709 | -0.0827584135 | 0.000058 | 2.000000 | | 6 | -0.8830224977 | -0.4499586195 | -0.0827618634 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.0656640279 au Kinetic energy: 1.0326728264 au Potential energy: -3.0983368543 au ------------------------------------------------- Two-electron energy: 0.4683558159 au Coulomb energy: 1.0010762988 au Exchange energy: -0.4499586195 au Correlation energy: -0.0827618634 au ------------------------------------------------- Electronic energy: -1.5973082120 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8830224977 au ------------------------------------------------- KS HOMO energy: -14.122996 eV KS LUMO energy: -1.463931 eV KS HOMO-LUMO gap: 12.659066 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.87868446 0.34817390 -0.17823539 -0.26482462 0.00000000 2 0.28867593 0.16782496 -0.04261691 0.46582737 0.00000000 3 0.09718918 -1.46245323 -0.30873872 3.29048844 0.00000000 4 0.00025794 2.15749117 0.62040284 5.36265290 0.00000000 5 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0.00000000 42 0.00000000 0.00000000 -1.77557753 -0.47308176 -0.84187540 43 -0.07315627 -1.29420081 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.62984603 1.23852885 -3.60827275 45 0.00000000 0.00000000 -3.26626062 -0.19016245 -1.01223660 46 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 47 0.31459395 -0.01778280 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.26626056 -0.19016244 -1.01223660 49 0.01778280 0.31459394 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35332859 0.11434804 -1.85510971 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.51901055 2 -0.05379846 3 -0.02315897 4 0.03988887 5 0.04882318 6 0.04882355 7 0.14403471 8 0.17926827 9 0.17926850 10 0.20439183 11 0.25427355 12 0.36593948 13 0.56458460 14 0.56458481 15 0.60952301 16 0.62061512 17 0.62061534 18 0.67917512 19 0.67917539 20 0.75551430 21 0.81949606 22 0.84620150 23 0.84620187 24 0.85698246 25 0.85698278 26 1.01505683 27 1.48969116 28 1.61744319 29 1.61744346 30 2.01378841 31 2.49262421 32 2.65587555 33 3.08093689 34 3.08093700 35 3.12651867 36 3.12651984 37 3.75878647 38 3.92960608 39 3.92960805 40 3.93817251 41 3.93817264 42 4.03152976 43 4.03152996 44 4.66844184 45 5.05127524 46 5.23266120 47 5.23266137 48 5.25262384 49 5.47523043 50 9.38325557 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8830224977 au GIC Ensemble energy: -0.7630329191 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2514600135 au Kinetic energy state 2: 0.5221693899 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7875161368 au Potential energy state 2: -1.4902518620 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3883995012 au Hartree energy state 2: 0.4972874323 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5820783895 au Exchange energy state 2: -0.1416791621 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0952814489 au Correlation energy state 2: -0.0535495017 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: -1.1107307462 au Individual energy state 2: 0.0482620108 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1589927570 au x energy contribution : 0.4403992274 au c energy contribution : 0.0417319473 au xc energy contribution : 0.4821311746 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 31.5377993047 eV x energy contribution : 11.9838733793 eV c energy contribution : 1.1355841260 eV xc energy contribution : 13.1194575053 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 = 37.147 seconds