****************************************** * 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 0.80000000 2 0.20000000 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 0.019560 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 1.155118 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.481 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 | 15.7219725572 | -0.7248960970 | -0.1022669693 | 0.071163 | 2.000015 | | 2 | -0.9675273954 | -0.4495099519 | -0.0820472574 | 0.040592 | 2.000000 | | 3 | -0.9723930276 | -0.4685293296 | -0.0840967925 | 0.016065 | 2.000000 | | 4 | -0.9734032462 | -0.4795768497 | -0.0854067291 | 0.000947 | 2.000000 | | 5 | -0.9734079812 | -0.4802522205 | -0.0854938367 | 0.000025 | 2.000000 | | 6 | -0.9734079885 | -0.4802679876 | -0.0854963871 | 0.000004 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.2008001621 au Kinetic energy: 1.0505320480 au Potential energy: -3.2513322101 au ------------------------------------------------- Two-electron energy: 0.5131064593 au Coulomb energy: 1.0788708340 au Exchange energy: -0.4802679876 au Correlation energy: -0.0854963871 au ------------------------------------------------- Electronic energy: -1.6876937028 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9734079885 au ------------------------------------------------- KS HOMO energy: -13.022245 eV KS LUMO energy: -1.100504 eV KS HOMO-LUMO gap: 11.921741 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.85646892 -0.30169376 0.16062247 0.26092455 0.00000000 2 0.28627481 -0.16790947 0.03045912 -0.56120710 0.00000000 3 0.10567027 1.56689252 0.38187931 -4.12711338 0.00000000 4 0.00141396 -2.63610173 -0.64436369 -5.23574607 0.00000000 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-0.00000000 -0.00000000 41 0.07274726 1.28915174 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77450738 -0.45693593 -0.83837051 43 -1.28915176 0.07274726 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.64084729 1.24730319 -3.60394300 45 0.00000000 0.00000000 -3.25251258 -0.17819687 -1.00620828 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.01786632 -0.31660839 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.25251259 -0.17819687 -1.00620828 49 0.31660840 -0.01786632 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35416318 0.11793468 -1.84957642 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.47855869 2 -0.04044279 3 -0.01719135 4 0.04844835 5 0.06207780 6 0.06207789 7 0.15409232 8 0.18907246 9 0.18907251 10 0.21281857 11 0.26522932 12 0.37786676 13 0.57969878 14 0.57969880 15 0.62589517 16 0.64561290 17 0.64561292 18 0.69434016 19 0.69434023 20 0.77170892 21 0.83709342 22 0.86127384 23 0.86127384 24 0.87153452 25 0.87153462 26 1.03193375 27 1.51365509 28 1.64048027 29 1.64048027 30 2.03466942 31 2.52072329 32 2.68413244 33 3.12477219 34 3.12477227 35 3.16232539 36 3.16232654 37 3.79609304 38 3.96269368 39 3.96269572 40 3.97152233 41 3.97152239 42 4.06203057 43 4.06203059 44 4.70039602 45 5.08299411 46 5.27208268 47 5.27208279 48 5.28752222 49 5.51454130 50 9.42163909 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9734079885 au GIC Ensemble energy: -0.8744670932 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2072961729 au Kinetic energy state 2: 0.4234755483 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7330583792 au Potential energy state 2: -1.3244275334 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3615916940 au Hartree energy state 2: 0.4426918703 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5788406593 au Exchange energy state 2: -0.0859773012 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0951889430 au Correlation energy state 2: -0.0467261636 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: -1.1239144002 au Individual energy state 2: 0.1233221348 au ------------------------------------------------- Excitation energy 1 -> 2: 1.2472365350 au x energy contribution : 0.4928633581 au c energy contribution : 0.0484627794 au xc energy contribution : 0.5413261375 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 33.9390348127 eV x energy contribution : 13.4114950918 eV c energy contribution : 1.3187393981 eV xc energy contribution : 14.7302344899 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 = 41.025 seconds