****************************************** * 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 0.52500000 2 0.47500000 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 0.033938 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 1.606487 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.752 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: RMFL20 * ******************************************************************* ------------------------------------------------------------------------------------------ | # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl | ------------------------------------------------------------------------------------------ | 1 | 13.5680073551 | -0.7549270291 | -0.0657852421 | 0.166184 | 2.000009 | | 2 | -0.7172071695 | -0.3895638810 | -0.0495183743 | 0.050293 | 2.000000 | | 3 | -0.7498242156 | -0.4815192635 | -0.0551151686 | 0.007612 | 2.000000 | | 4 | -0.7500179291 | -0.4808908577 | -0.0551219286 | 0.001168 | 2.000000 | | 5 | -0.7500326422 | -0.4827043225 | -0.0552256380 | 0.000099 | 2.000000 | | 6 | -0.7500328085 | -0.4829538953 | -0.0552404808 | 0.000019 | 2.000000 | | 7 | -0.7500328127 | -0.4829223645 | -0.0552387929 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8525815695 au Kinetic energy: 1.0612709179 au Potential energy: -2.9138524874 au ------------------------------------------------- Two-electron energy: 0.3882630425 au Coulomb energy: 0.9264241999 au Exchange energy: -0.4829223645 au Correlation energy: -0.0552387929 au ------------------------------------------------- Electronic energy: -1.4643185270 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.7500328127 au ------------------------------------------------- KS HOMO energy: -16.292534 eV KS LUMO energy: -2.212575 eV KS HOMO-LUMO gap: 14.079959 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.93242975 -0.45386350 0.21150385 0.00000000 0.00000000 2 -0.29156391 -0.21761469 0.06468815 0.00000000 0.00000000 3 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-0.26123913 39 0.00000000 0.00000000 -1.77799857 -0.51675073 -0.84996095 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 1.30490997 -0.07362628 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77799858 -0.51675074 -0.84996096 43 0.07362628 1.30490999 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.60288623 1.21257218 -3.61789012 45 0.00000000 0.00000000 -3.29795901 -0.22286684 -1.02580575 46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 47 -0.30981120 0.01748032 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.29795899 -0.22286684 -1.02580574 49 -0.01748032 -0.30981119 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35012801 0.10252376 -1.86752926 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.59873957 2 -0.08131062 3 -0.03030287 4 0.02922185 5 0.02922200 6 0.02961089 7 0.13055458 8 0.16725764 9 0.16725772 10 0.19427688 11 0.23744657 12 0.34996241 13 0.54271140 14 0.54271551 15 0.57910670 16 0.57910678 17 0.58258060 18 0.65482059 19 0.65482071 20 0.73030279 21 0.78985962 22 0.82291902 23 0.82292174 24 0.83524507 25 0.83524521 26 0.98760044 27 1.44699965 28 1.57773480 29 1.57773489 30 1.97704134 31 2.44100593 32 2.60178374 33 2.99831062 34 2.99831067 35 3.06191595 36 3.06191813 37 3.68534906 38 3.86845218 39 3.86845415 40 3.87433807 41 3.87433811 42 3.97260882 43 3.97260889 44 4.60624768 45 4.99314170 46 5.15676629 47 5.15676632 48 5.18542305 49 5.39764911 50 9.30454221 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.7500328127 au GIC Ensemble energy: -0.6276188933 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3478166182 au Kinetic energy state 2: 0.7445625124 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.9001885350 au Potential energy state 2: -1.8236915927 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4431361854 au Hartree energy state 2: 0.6133526872 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6723353978 au Exchange energy state 2: -0.2735711172 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0635932121 au Correlation energy state 2: -0.0463226547 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0631936969 au c ensemble derivative state 1: -0.0032540886 au xc ensemble derivative state 1: 0.0599396082 au x ensemble derivative state 2: -0.0698456649 au c ensemble derivative state 2: 0.0035966243 au xc ensemble derivative state 2: -0.0662490407 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0709390188 au Individual energy state 2: -0.1376334914 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9333055273 au x energy contribution : 0.3987642806 au c energy contribution : 0.0172705573 au xc energy contribution : 0.4160348379 au x ensemble derivative : -0.1330393618 au c ensemble derivative : 0.0068507129 au xc ensemble derivative : -0.1261886489 au ------------------------------------------------- Excitation energy 1 -> 2: 25.3965369787 eV x energy contribution : 10.8509287697 eV c energy contribution : 0.4699558022 eV xc energy contribution : 11.3208845719 eV x ensemble derivative : -3.6201854295 eV c ensemble derivative : 0.1864173928 eV xc ensemble derivative : -3.4337680367 eV ------------------------------------------------- Total CPU time for GOC-RKS = 119.785 seconds