****************************************** * 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 1.00000000 2 0.00000000 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 0.025346 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.719235 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.507 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 | 17.2248241000 | -0.8135464645 | -0.1064424023 | 0.055880 | 2.000020 | | 2 | -1.1356473450 | -0.5546481947 | -0.0936225068 | 0.044140 | 2.000000 | | 3 | -1.1364137284 | -0.5566097105 | -0.0938348871 | 0.028168 | 2.000000 | | 4 | -1.1369030303 | -0.5585501319 | -0.0940814915 | 0.000696 | 2.000000 | | 5 | -1.1369038687 | -0.5589219664 | -0.0941111065 | 0.000057 | 2.000000 | | 6 | -1.1369038731 | -0.5589502415 | -0.0941133459 | 0.000000 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.4950934393 au Kinetic energy: 1.1050505413 au Potential energy: -3.6001439806 au ------------------------------------------------- Two-electron energy: 0.6439038519 au Coulomb energy: 1.2969674393 au Exchange energy: -0.5589502415 au Correlation energy: -0.0941133459 au ------------------------------------------------- Electronic energy: -1.8511895874 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.1369038731 au ------------------------------------------------- KS HOMO energy: -10.262794 eV KS LUMO energy: 0.309569 eV KS HOMO-LUMO gap: 10.572362 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.80685233 0.24269784 0.15536320 0.22815596 0.00000000 2 -0.27461579 0.22527285 0.06238846 -0.80923802 0.00000000 3 -0.13022006 0.72231072 0.46361388 -6.31554907 0.00000000 4 -0.00495642 3.20186092 -0.68321584 -5.10448673 0.00000000 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-1.77196759 -0.42399044 -0.83097820 43 -0.31467897 1.24091641 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.66197338 1.26443791 -3.59481431 45 0.00000000 0.00000000 -3.22409434 -0.15403833 -0.99305911 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.31160864 0.07901958 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.22409434 -0.15403833 -0.99305911 49 0.07901958 -0.31160864 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35502075 0.12486743 -1.83899413 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.37715071 2 0.01137644 3 0.02075344 4 0.09776458 5 0.10259439 6 0.10259439 7 0.20091552 8 0.23247776 9 0.23247776 10 0.25011072 11 0.32353349 12 0.42612301 13 0.62452766 14 0.62452767 15 0.68297082 16 0.71663364 17 0.71663364 18 0.74387680 19 0.74387680 20 0.82192874 21 0.89799173 22 0.90452779 23 0.90452787 24 0.91654333 25 0.91654333 26 1.08530237 27 1.58564631 28 1.70787644 29 1.70787644 30 2.09850676 31 2.59661954 32 2.76153140 33 3.23551650 34 3.23551650 35 3.25676968 36 3.25677084 37 3.89379521 38 4.05141955 39 4.05142162 40 4.06142145 41 4.06142145 42 4.14509089 43 4.14509089 44 4.78749649 45 5.16807967 46 5.37388154 47 5.37388154 48 5.37920482 49 5.61645834 50 9.52156859 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.1369038731 au GIC Ensemble energy: -1.1369038731 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1050505413 au Kinetic energy state 2: 0.3250679134 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6001439806 au Potential energy state 2: -1.1497008227 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.2969674393 au Hartree energy state 2: 0.3902123431 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5589502415 au Exchange energy state 2: 0.0253167133 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0941133459 au Correlation energy state 2: -0.0257329105 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: -0.1771677494 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.1771677494 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1369038731 au Individual energy state 2: 0.1022812015 au ------------------------------------------------- Excitation energy 1 -> 2: 1.2391850747 au x energy contribution : 0.5842669548 au c energy contribution : 0.0683804354 au xc energy contribution : 0.6526473902 au x ensemble derivative : -0.1771677494 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1771677494 au ------------------------------------------------- Excitation energy 1 -> 2: 33.7199434169 eV x energy contribution : 15.8987136461 eV c energy contribution : 1.8607264239 eV xc energy contribution : 17.7594400700 eV x ensemble derivative : -4.8209800187 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -4.8209800187 eV ------------------------------------------------- Total CPU time for GOC-RKS = 36.123 seconds