****************************************** * 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 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Atom n. 2 number of shells 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Number of shells 10 ------------------ ------------------ Number of basis functions 18 ------------------ ---------------------------------------------------------- Number of states in ensemble = 2 ---------------------------------------------------------- ---------------------------------------------------------- Ensemble weights ---------------------------------------------------------- 1 1 0.65000000 2 0.35000000 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 ----------------------------------------------------------------------- 1-3 S 0.0000 0.0000 0.0000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 4-9 P 0.0000 0.0000 0.0000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 10-12 S 0.0000 0.0000 1.4000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 13-18 P 0.0000 0.0000 1.4000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 55 significant shell pairs computed in 0.000793 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.017000 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.009 seconds Lowdin orthogonalization ---------------------------------------------------------- Quadrature grid: SG-1 ---------------------------------------------------------- Radial precision = 0.1E-06 Number of radial points = 74 Number of angular points = 194 Total number of points = 14356 ************************************************ * 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 | 3.3807437156 | -0.6174201580 | -0.0927448800 | 0.083250 | 2.000007 | | 2 | -0.8194580394 | -0.3901275476 | -0.0771660487 | 0.054939 | 2.000000 | | 3 | -0.8315387651 | -0.4371842938 | -0.0819923056 | 0.000953 | 2.000001 | | 4 | -0.8316756175 | -0.4331673464 | -0.0814183899 | 0.000923 | 2.000001 | | 5 | -0.8316828908 | -0.4343663840 | -0.0815482771 | 0.000047 | 2.000001 | | 6 | -0.8316828997 | -0.4343361605 | -0.0815447766 | 0.000002 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9951329783 au Kinetic energy: 0.9988802874 au Potential energy: -2.9940132657 au ------------------------------------------------- Two-electron energy: 0.4491643643 au Coulomb energy: 0.9650453014 au Exchange energy: -0.4343361605 au Correlation energy: -0.0815447766 au ------------------------------------------------- Electronic energy: -1.5459686140 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8316828997 au ------------------------------------------------- KS HOMO energy: -14.584529 eV KS LUMO energy: -1.613967 eV KS HOMO-LUMO gap: 12.970562 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.75821019 -0.39539166 0.23118483 0.41056460 0.00000000 2 -0.12786117 -0.61695850 0.17171746 5.27200932 0.00000000 3 -0.00522680 -2.22018629 -0.61017721 -4.72563655 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 0.02306272 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.02828570 6 -0.02794413 0.03405994 0.01658080 -0.04905016 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.31585808 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.38739012 9 0.00929830 0.09124244 0.04642976 0.92615442 0.00000000 10 -0.75821000 0.39539190 0.23118431 -0.41056479 0.00000000 11 -0.12786110 0.61695861 0.17171732 -5.27200926 0.00000000 12 -0.00522680 2.22018585 -0.61017756 4.72563669 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.02306271 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.02828569 15 0.02794415 0.03405990 -0.01658084 -0.04905014 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.31585780 17 0.00000000 0.00000000 0.00000000 0.00000000 -0.38738976 18 -0.00929829 0.09124229 -0.04643005 0.92615459 0.00000000 6 7 8 9 10 1 0.00000000 0.38530467 0.00000000 0.00000000 0.60074919 2 0.00000000 -0.92238233 0.00000000 0.00000000 -29.14172376 3 0.00000000 0.49047520 0.00000000 0.00000000 3.11055243 4 0.02828570 0.00000000 -0.00774162 0.00228904 0.00000000 5 0.02306272 0.00000000 0.00228904 0.00774162 0.00000000 6 0.00000000 0.01717348 0.00000000 0.00000000 0.01188742 7 0.38739012 0.00000000 1.89326357 -0.55979955 0.00000000 8 0.31585808 0.00000000 -0.55979955 -1.89326357 0.00000000 9 0.00000000 1.16863866 0.00000000 0.00000000 -7.26190455 10 0.00000000 0.38530442 0.00000000 0.00000000 -0.60074878 11 0.00000000 -0.92238437 0.00000000 0.00000000 29.14172353 12 0.00000000 0.49047572 0.00000000 0.00000000 -3.11055232 13 0.02828569 0.00000000 0.00774161 -0.00228904 0.00000000 14 0.02306271 0.00000000 -0.00228904 -0.00774161 0.00000000 15 0.00000000 -0.01717350 0.00000000 0.00000000 0.01188744 16 0.38738976 0.00000000 -1.89326368 0.55979958 0.00000000 17 0.31585780 0.00000000 0.55979958 1.89326368 0.00000000 18 0.00000000 -1.16863818 0.00000000 0.00000000 -7.26190419 11 12 13 14 15 1 -1.31244644 1.59764863 0.00000000 0.00000000 0.71562106 2 0.60604272 26.04087409 0.00000000 0.00000000 -0.42737987 3 -0.20814246 -0.79804694 0.00000000 0.00000000 0.15084381 4 0.00000000 0.00000000 -0.03176982 -0.66794546 0.00000000 5 0.00000000 0.00000000 0.66794546 -0.03176982 0.00000000 6 -0.01769935 -0.42844611 0.00000000 0.00000000 -0.76294076 7 0.00000000 0.00000000 0.01557294 0.32741384 0.00000000 8 0.00000000 0.00000000 -0.32741384 0.01557294 0.00000000 9 1.03492627 7.34591726 0.00000000 0.00000000 0.48243184 10 -1.31244653 -1.59764874 0.00000000 0.00000000 0.71562142 11 0.60605457 -26.04087401 0.00000000 0.00000000 -0.42737986 12 -0.20814368 0.79804690 0.00000000 0.00000000 0.15084385 13 0.00000000 0.00000000 -0.03176981 -0.66794532 0.00000000 14 0.00000000 0.00000000 0.66794532 -0.03176981 0.00000000 15 0.01769938 -0.42844606 0.00000000 0.00000000 0.76294067 16 0.00000000 0.00000000 0.01557294 0.32741374 0.00000000 17 0.00000000 0.00000000 -0.32741374 0.01557294 0.00000000 18 -1.03492929 7.34591724 0.00000000 0.00000000 -0.48243186 16 17 18 1 0.00000000 0.00000000 -4.39780042 2 0.00000000 0.00000000 8.28285496 3 0.00000000 0.00000000 -0.45967822 4 1.06434551 0.10264635 0.00000000 5 -0.10264635 1.06434551 0.00000000 6 0.00000000 0.00000000 -2.16819567 7 -0.78175565 -0.07539315 0.00000000 8 0.07539315 -0.78175565 0.00000000 9 0.00000000 0.00000000 2.25005113 10 0.00000000 0.00000000 4.39780040 11 0.00000000 0.00000000 -8.28285494 12 0.00000000 0.00000000 0.45967822 13 -1.06434560 -0.10264635 0.00000000 14 0.10264635 -1.06434560 0.00000000 15 0.00000000 0.00000000 -2.16819571 16 0.78175569 0.07539315 0.00000000 17 -0.07539315 0.78175569 0.00000000 18 0.00000000 0.00000000 2.25005115 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.53597154 2 -0.05931219 3 -0.02091333 4 0.05221926 5 0.07919791 6 0.07919791 7 0.23158824 8 0.28041079 9 0.28041079 10 0.36312237 11 0.44323912 12 0.87713911 13 1.16405687 14 1.16405687 15 1.61008189 16 1.78821638 17 1.78821638 18 3.16427180 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8316828997 au GIC Ensemble energy: -0.7076345656 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2297811001 au Kinetic energy state 2: 0.5700644924 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7637245785 au Potential energy state 2: -1.5645493990 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3952943130 au Hartree energy state 2: 0.5204352346 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5789759256 au Exchange energy state 2: -0.1657194539 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0952148364 au Correlation energy state 2: -0.0561575228 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: -1.0985542132 au Individual energy state 2: 0.0183590656 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1169132787 au x energy contribution : 0.4132564717 au c energy contribution : 0.0390573136 au xc energy contribution : 0.4523137853 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 30.3927583782 eV x energy contribution : 11.2452813763 eV c energy contribution : 1.0628036381 eV xc energy contribution : 12.3080850144 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 = 4.575 seconds