****************************************** * 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 0.65000000 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 ----------------------------------------------------------------------- 1-4 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 0.014681 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.841425 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.405 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 | 14.5847343425 | -0.6806596436 | -0.1005041533 | 0.123783 | 2.000012 | | 2 | -0.8169762104 | -0.3776391731 | -0.0745733299 | 0.053033 | 2.000000 | | 3 | -0.8344571138 | -0.4209248249 | -0.0797170629 | 0.014236 | 2.000000 | | 4 | -0.8358725667 | -0.4367680514 | -0.0816426742 | 0.000312 | 2.000000 | | 5 | -0.8358737711 | -0.4367201902 | -0.0816496670 | 0.000027 | 2.000000 | | 6 | -0.8358737770 | -0.4367044799 | -0.0816479194 | 0.000006 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9998601579 au Kinetic energy: 1.0263175186 au Potential energy: -3.0261776765 au ------------------------------------------------- Two-electron energy: 0.4497006666 au Coulomb energy: 0.9680530659 au Exchange energy: -0.4367044799 au Correlation energy: -0.0816479194 au ------------------------------------------------- Electronic energy: -1.5501594913 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8358737770 au ------------------------------------------------- KS HOMO energy: -14.620151 eV KS LUMO energy: -1.623252 eV KS HOMO-LUMO gap: 12.996899 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.88921022 -0.37044078 -0.18623964 -0.26580501 0.00000000 2 -0.28953204 -0.17323689 -0.04889042 0.42789272 0.00000000 3 -0.09363583 1.32886581 -0.27694107 2.97685306 0.00000000 4 0.00018861 -1.95646539 0.60996079 5.40048874 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41 0.07308933 1.29661239 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77604974 -0.48089070 -0.84355208 43 -1.29661241 0.07308933 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.62445643 1.23420154 -3.61034948 45 0.00000000 0.00000000 -3.27268938 -0.19597868 -1.01507039 46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 47 -0.01767794 -0.31360845 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.27268938 -0.19597868 -1.01507039 49 0.31360846 -0.01767794 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35279481 0.11258043 -1.85775810 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.53728063 2 -0.05965341 3 -0.02524889 4 0.03700816 5 0.04333290 6 0.04333311 7 0.14043392 8 0.17571912 9 0.17571925 10 0.20128695 11 0.25032120 12 0.36145887 13 0.55829496 14 0.55829555 15 0.60306839 16 0.60993024 17 0.60993029 18 0.67300399 19 0.67300413 20 0.74880314 21 0.81261273 22 0.83991216 23 0.83991287 24 0.85125050 25 0.85125069 26 1.00805994 27 1.47969084 28 1.60769906 29 1.60769914 30 2.00518215 31 2.48031199 32 2.64350790 33 3.06126618 34 3.06126626 35 3.11073394 36 3.11073525 37 3.74224813 38 3.91505481 39 3.91505683 40 3.92356430 41 3.92356434 42 4.01815708 43 4.01815710 44 4.65454484 45 5.03737295 46 5.21511170 47 5.21511184 48 5.23711540 49 5.45778081 50 9.36621718 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8358737770 au GIC Ensemble energy: -0.7104121210 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2720390389 au Kinetic energy state 2: 0.5699775524 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8123222471 au Potential energy state 2: -1.5661949024 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4006683543 au Hartree energy state 2: 0.5230865553 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5821088882 au Exchange energy state 2: -0.1666677261 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0952332075 au Correlation energy state 2: -0.0564181022 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: -1.1026712354 au Individual energy state 2: 0.0180690913 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1207403267 au x energy contribution : 0.4154411621 au c energy contribution : 0.0388151053 au xc energy contribution : 0.4542562674 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 30.4968976588 eV x energy contribution : 11.3047298310 eV c energy contribution : 1.0562128132 eV xc energy contribution : 12.3609426442 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 = 38.405 seconds