****************************************** * 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 0.57500000 2 0.42500000 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 0.014860 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.886692 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.425 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 | 13.9549615053 | -0.7541627133 | -0.0695010613 | 0.149093 | 2.000010 | | 2 | -0.7715598476 | -0.4059805353 | -0.0529223235 | 0.050124 | 2.000000 | | 3 | -0.7967579605 | -0.4786295141 | -0.0577333024 | 0.008436 | 2.000000 | | 4 | -0.7971864504 | -0.4851785772 | -0.0581938085 | 0.000900 | 2.000000 | | 5 | -0.7971963220 | -0.4867127808 | -0.0582932104 | 0.000020 | 2.000000 | | 6 | -0.7971963408 | -0.4867934298 | -0.0582990852 | 0.000012 | 2.000000 | | 7 | -0.7971963426 | -0.4867734749 | -0.0582979078 | 0.000001 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9155740849 au Kinetic energy: 1.0585657142 au Potential energy: -2.9741397990 au ------------------------------------------------- Two-electron energy: 0.4040920280 au Coulomb energy: 0.9491634107 au Exchange energy: -0.4867734749 au Correlation energy: -0.0582979078 au ------------------------------------------------- Electronic energy: -1.5114820569 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.7971963426 au ------------------------------------------------- KS HOMO energy: -15.818218 eV KS LUMO energy: -2.039926 eV KS HOMO-LUMO gap: 13.778292 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.92110712 0.43069671 0.20375570 0.26842318 0.00000000 2 0.29111964 0.20399857 0.05877960 -0.33619724 0.00000000 3 0.08575782 -1.18063591 0.21032908 -2.18899738 0.00000000 4 -0.00116977 1.50483451 -0.58544726 -5.44243794 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01979213 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112538 7 0.01656939 -0.01365677 0.00665969 -0.01041946 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.04663347 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00265157 10 0.02411393 -0.08188022 0.02448744 -0.19792209 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.48075306 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02733553 13 0.00447538 -0.55798633 0.18420248 -0.99827848 0.00000000 14 0.00056324 0.00000357 -0.00604852 -0.00574434 0.00000000 15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00355818 17 0.00056324 0.00000357 -0.00604853 -0.00574434 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020232 19 0.00358041 -0.00638892 -0.00460535 -0.01706190 0.00000000 20 -0.00025395 0.00550549 -0.05146179 -0.07722706 0.00000000 21 0.00000000 0.00000001 -0.00000000 0.00000001 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.01129274 23 -0.00025399 0.00550531 -0.05146173 -0.07722715 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00064210 25 0.00578427 -0.01484125 -0.02373663 -0.16668343 0.00000000 26 0.92110712 -0.43069671 0.20375570 -0.26842318 0.00000000 27 0.29111964 -0.20399857 0.05877960 0.33619724 0.00000000 28 0.08575782 1.18063591 0.21032908 2.18899738 0.00000000 29 -0.00116977 -1.50483451 -0.58544726 5.44243794 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01979213 31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112538 32 -0.01656939 -0.01365677 -0.00665969 -0.01041946 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.04663347 34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00265157 35 -0.02411393 -0.08188022 -0.02448744 -0.19792209 0.00000000 36 0.00000000 0.00000000 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-0.25766246 39 0.00000000 0.00000000 -1.77752363 -0.50757171 -0.84822539 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 1.30259384 -0.07344440 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77752366 -0.50757171 -0.84822539 43 0.07344440 1.30259385 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.60864650 1.21812382 -3.61579072 45 0.00000000 0.00000000 -3.29124946 -0.21591082 -1.02291016 46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 47 -0.31085846 0.01752719 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.29124943 -0.21591082 -1.02291016 49 -0.01752719 -0.31085845 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35079597 0.10501927 -1.86480656 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.58130879 2 -0.07496590 3 -0.02890123 4 0.03122132 5 0.03366995 6 0.03367008 7 0.13305377 8 0.16967975 9 0.16967982 10 0.19631944 11 0.24052784 12 0.35307331 13 0.54766544 14 0.54766765 15 0.58790813 16 0.58806661 17 0.58806670 18 0.66005666 19 0.66005676 20 0.73569652 21 0.79564764 22 0.82820177 23 0.82820359 24 0.83973430 25 0.83973442 26 0.99346975 27 1.45583884 28 1.58633841 29 1.58633850 30 1.98462292 31 2.45207576 32 2.61337216 33 3.01620388 34 3.01620394 35 3.07595886 36 3.07596061 37 3.70102938 38 3.88187231 39 3.88187435 40 3.88805547 41 3.88805553 42 3.98539923 43 3.98539931 44 4.61937928 45 5.00561999 46 5.17314767 47 5.17314772 48 5.19999827 49 5.41411457 50 9.32113261 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.7971963426 au GIC Ensemble energy: -0.6733171332 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3275732095 au Kinetic energy state 2: 0.6946143969 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8770624308 au Potential energy state 2: -1.7525385914 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4317952899 au Hartree energy state 2: 0.5880134931 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6656308857 au Exchange energy state 2: -0.2447899192 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0670324476 au Correlation energy state 2: -0.0468227212 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0577886301 au c ensemble derivative state 1: -0.0029491938 au xc ensemble derivative state 1: 0.0548394364 au x ensemble derivative state 2: -0.0781846173 au c ensemble derivative state 2: 0.0039900857 au xc ensemble derivative state 2: -0.0741945316 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0812321140 au Individual energy state 2: -0.1214321591 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9597999550 au x energy contribution : 0.4208409665 au c energy contribution : 0.0202097264 au xc energy contribution : 0.4410506929 au x ensemble derivative : -0.1359732474 au c ensemble derivative : 0.0069392795 au xc ensemble derivative : -0.1290339679 au ------------------------------------------------- Excitation energy 1 -> 2: 26.1174870766 eV x energy contribution : 11.4516659913 eV c energy contribution : 0.5499346666 eV xc energy contribution : 12.0016006579 eV x ensemble derivative : -3.7000205232 eV c ensemble derivative : 0.1888274123 eV xc ensemble derivative : -3.5111931109 eV ------------------------------------------------- Total CPU time for GOC-RKS = 122.113 seconds