****************************************** * 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 0.014569 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.947374 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 | 13.9245201002 | -0.7541627133 | -0.0999424664 | 0.148843 | 2.000010 | | 2 | -0.7971576028 | -0.4148200340 | -0.0737162087 | 0.047282 | 2.000000 | | 3 | -0.8199665903 | -0.4857667631 | -0.0811752770 | 0.008499 | 2.000000 | | 4 | -0.8203209003 | -0.4905391776 | -0.0817299701 | 0.000967 | 2.000000 | | 5 | -0.8203307988 | -0.4920110006 | -0.0818806452 | 0.000042 | 2.000000 | | 6 | -0.8203308436 | -0.4921320278 | -0.0818936747 | 0.000012 | 2.000000 | | 7 | -0.8203308448 | -0.4921164640 | -0.0818922626 | 0.000001 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9219521393 au Kinetic energy: 1.0746270729 au Potential energy: -2.9965792122 au ------------------------------------------------- Two-electron energy: 0.3873355802 au Coulomb energy: 0.9613443068 au Exchange energy: -0.4921164640 au Correlation energy: -0.0818922626 au ------------------------------------------------- Electronic energy: -1.5346165591 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8203308448 au ------------------------------------------------- KS HOMO energy: -16.100257 eV KS LUMO energy: -2.227344 eV KS HOMO-LUMO gap: 13.872914 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.92459001 -0.44265170 -0.21086207 0.26659482 0.00000000 2 -0.29176406 -0.21297476 -0.06130917 -0.29694249 0.00000000 3 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 -1.30295935 -0.07347014 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77786007 -0.51153807 -0.84877225 43 -0.07347014 1.30295936 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.60709943 1.21543402 -3.61631967 45 0.00000000 0.00000000 -3.29474589 -0.21903726 -1.02416285 46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 47 0.31092578 0.01753221 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.29474588 -0.21903726 -1.02416285 49 0.01753221 -0.31092578 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35116872 0.10338009 -1.86585992 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.59167355 2 -0.08185337 3 -0.03106210 4 0.02904401 5 0.02919397 6 0.02919408 7 0.12944884 8 0.16585427 9 0.16585433 10 0.19332008 11 0.23563396 12 0.34945032 13 0.54254486 14 0.54254732 15 0.58122336 16 0.58122342 17 0.58126368 18 0.65392363 19 0.65392371 20 0.73087006 21 0.78840654 22 0.82239789 23 0.82239989 24 0.83351299 25 0.83351310 26 0.98786878 27 1.44734640 28 1.57857851 29 1.57857858 30 1.97633710 31 2.44470908 32 2.60512197 33 3.00621807 34 3.00621811 35 3.06673037 36 3.06673223 37 3.69066973 38 3.87231857 39 3.87232071 40 3.87801610 41 3.87801614 42 3.97579240 43 3.97579246 44 4.60926085 45 4.99722837 46 5.16261530 47 5.16261533 48 5.19063878 49 5.40333342 50 9.31017893 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8203308448 au GIC Ensemble energy: -0.6992764425 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3335995785 au Kinetic energy state 2: 0.7242525065 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8839357833 au Potential energy state 2: -1.7960379690 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4350839368 au Hartree energy state 2: 0.6052363425 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6675093878 au Exchange energy state 2: -0.2548201555 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0957237517 au Correlation energy state 2: -0.0631790715 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0584229375 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0584229375 au x ensemble derivative state 2: -0.0790427979 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.0790427979 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1057767557 au Individual energy state 2: -0.1493054305 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9564713252 au x energy contribution : 0.4126892323 au c energy contribution : 0.0325446802 au xc energy contribution : 0.4452339125 au x ensemble derivative : -0.1374657354 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1374657354 au ------------------------------------------------- Excitation energy 1 -> 2: 26.0269104463 eV x energy contribution : 11.2298460070 eV c energy contribution : 0.8855858551 eV xc energy contribution : 12.1154318621 eV x ensemble derivative : -3.7406331907 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -3.7406331907 eV ------------------------------------------------- Total CPU time for GOC-RKS = 47.320 seconds