****************************************** * 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 0.95000000 2 0.05000000 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 0.000915 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.016743 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.010 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 | 4.9896481098 | -0.8911224791 | -0.1115676865 | 0.108311 | 2.000010 | | 2 | -1.0475366619 | -0.4465058026 | -0.0838578707 | 0.129945 | 2.000000 | | 3 | -1.0731449547 | -0.4767943363 | -0.0865699867 | 0.087663 | 2.000001 | | 4 | -1.0931335728 | -0.5341351513 | -0.0914280616 | 0.002280 | 2.000001 | | 5 | -1.0931538330 | -0.5361211611 | -0.0916007566 | 0.000156 | 2.000001 | | 6 | -1.0931538773 | -0.5360353031 | -0.0915939666 | 0.000002 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.4150779524 au Kinetic energy: 1.0597010789 au Potential energy: -3.4747790313 au ------------------------------------------------- Two-electron energy: 0.6076383608 au Coulomb energy: 1.2352676305 au Exchange energy: -0.5360353031 au Correlation energy: -0.0915939666 au ------------------------------------------------- Electronic energy: -1.8074395916 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0931538773 au ------------------------------------------------- KS HOMO energy: -10.932703 eV KS LUMO energy: -0.265316 eV KS HOMO-LUMO gap: 10.667387 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.69930270 0.23955984 0.20451505 -0.39426422 0.00000000 2 -0.16341922 -0.48959511 0.25369418 -6.93806907 0.00000000 3 -0.01218990 3.31112619 -0.64625065 4.21615585 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01562543 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01070617 6 -0.01889826 -0.01937759 0.01396436 0.05318397 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.41928520 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.28728423 9 0.00909685 -0.26813626 -0.00709966 -1.27228789 0.00000000 10 -0.69930269 -0.23955988 0.20451500 0.39426423 0.00000000 11 -0.16341921 0.48959507 0.25369428 6.93806907 0.00000000 12 -0.01218990 -3.31112609 -0.64625110 -4.21615586 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01562543 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.01070617 15 0.01889826 -0.01937758 -0.01396437 0.05318396 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.41928518 17 0.00000000 0.00000000 0.00000000 0.00000000 -0.28728422 18 -0.00909685 -0.26813626 0.00709960 -1.27228790 0.00000000 6 7 8 9 10 1 0.00000000 0.36911328 0.00000000 0.00000000 0.53547638 2 0.00000000 -0.87991410 0.00000000 0.00000000 -30.06881430 3 0.00000000 0.44042409 0.00000000 0.00000000 2.88785917 4 0.01070617 0.00000000 -0.01691337 0.00196146 0.00000000 5 -0.01562543 0.00000000 -0.00196146 -0.01691337 0.00000000 6 0.00000000 0.00690225 0.00000000 0.00000000 0.02442730 7 0.28728423 0.00000000 1.96761071 -0.22818520 0.00000000 8 -0.41928520 0.00000000 0.22818520 1.96761071 0.00000000 9 0.00000000 1.22469269 0.00000000 0.00000000 -7.57821863 10 0.00000000 0.36911327 0.00000000 0.00000000 -0.53547637 11 0.00000000 -0.87991413 0.00000000 0.00000000 30.06881430 12 0.00000000 0.44042411 0.00000000 0.00000000 -2.88785917 13 0.01070617 0.00000000 0.01691337 -0.00196146 0.00000000 14 -0.01562543 0.00000000 0.00196146 0.01691337 0.00000000 15 0.00000000 -0.00690225 0.00000000 0.00000000 0.02442730 16 0.28728422 0.00000000 -1.96761072 0.22818520 0.00000000 17 -0.41928518 0.00000000 -0.22818520 -1.96761072 0.00000000 18 0.00000000 -1.22469269 0.00000000 0.00000000 -7.57821861 11 12 13 14 15 1 -1.36549298 -1.58241204 0.00000000 0.00000000 0.69264105 2 0.64168359 -24.64706024 0.00000000 0.00000000 -0.41170531 3 -0.21538252 0.70832024 0.00000000 0.00000000 0.14434514 4 0.00000000 0.00000000 -0.21412967 -0.63425708 0.00000000 5 0.00000000 0.00000000 -0.63425708 0.21412967 0.00000000 6 -0.01399460 0.45978840 0.00000000 0.00000000 -0.76350959 7 0.00000000 0.00000000 0.10061782 0.29803233 0.00000000 8 0.00000000 0.00000000 0.29803233 -0.10061782 0.00000000 9 0.97417278 -6.98490283 0.00000000 0.00000000 0.47197020 10 -1.36549298 1.58241205 0.00000000 0.00000000 0.69264107 11 0.64168411 24.64706023 0.00000000 0.00000000 -0.41170530 12 -0.21538257 -0.70832024 0.00000000 0.00000000 0.14434515 13 0.00000000 0.00000000 -0.21412967 -0.63425708 0.00000000 14 0.00000000 0.00000000 -0.63425708 0.21412967 0.00000000 15 0.01399460 0.45978840 0.00000000 0.00000000 0.76350959 16 0.00000000 0.00000000 0.10061782 0.29803232 0.00000000 17 0.00000000 0.00000000 0.29803232 -0.10061782 0.00000000 18 -0.97417291 -6.98490283 0.00000000 0.00000000 -0.47197021 16 17 18 1 0.00000000 0.00000000 -4.42440178 2 0.00000000 0.00000000 8.00998794 3 0.00000000 0.00000000 -0.45123389 4 -1.06426277 0.10240974 0.00000000 5 0.10240974 1.06426277 0.00000000 6 0.00000000 0.00000000 -2.16174462 7 0.76528779 -0.07364058 0.00000000 8 -0.07364058 -0.76528779 0.00000000 9 0.00000000 0.00000000 2.17202536 10 0.00000000 0.00000000 4.42440178 11 0.00000000 0.00000000 -8.00998794 12 0.00000000 0.00000000 0.45123388 13 1.06426277 -0.10240974 0.00000000 14 -0.10240974 -1.06426277 0.00000000 15 0.00000000 0.00000000 -2.16174462 16 -0.76528780 0.07364058 0.00000000 17 0.07364058 0.76528780 0.00000000 18 0.00000000 0.00000000 2.17202537 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.40176944 2 -0.00975019 3 0.01015873 4 0.09903590 5 0.13684927 6 0.13684927 7 0.28654040 8 0.33175340 9 0.33175340 10 0.41988669 11 0.51418305 12 0.97123628 13 1.28218975 14 1.28218975 15 1.72804875 16 1.89722878 17 1.89722878 18 3.28885192 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0931538773 au GIC Ensemble energy: -1.0615244654 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.0987293053 au Kinetic energy state 2: 0.3181647783 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.5979809529 au Potential energy state 2: -1.1339425207 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3129735568 au Hartree energy state 2: 0.3914432674 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5641109222 au Exchange energy state 2: -0.0025985395 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0945879738 au Correlation energy state 2: -0.0347078309 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: -1.1306912725 au Individual energy state 2: 0.2526448689 au ------------------------------------------------- Excitation energy 1 -> 2: 1.3833361414 au x energy contribution : 0.5615123827 au c energy contribution : 0.0598801429 au xc energy contribution : 0.6213925256 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 37.6424937388 eV x energy contribution : 15.2795302006 eV c energy contribution : 1.6294216833 eV xc energy contribution : 16.9089518839 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 = 4.143 seconds