****************************************** * 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 0.016015 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.860975 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.406 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 | 14.4868091765 | -0.6931945125 | -0.0826658731 | 0.128475 | 2.000018 | | 2 | -0.9895367289 | -0.5018196044 | -0.0728420962 | 0.031480 | 2.000000 | | 3 | -0.9922007589 | -0.5201332063 | -0.0745848823 | 0.005381 | 2.000000 | | 4 | -0.9923007853 | -0.5140077125 | -0.0741044369 | 0.002162 | 2.000000 | | 5 | -0.9923114296 | -0.5154157316 | -0.0742131023 | 0.000131 | 2.000000 | | 6 | -0.9923115859 | -0.5154548069 | -0.0742162514 | 0.000019 | 2.000000 | | 7 | -0.9923116154 | -0.5154521343 | -0.0742161040 | 0.000020 | 2.000000 | | 8 | -0.9923116207 | -0.5154515132 | -0.0742160653 | 0.000000 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.2068639364 au Kinetic energy: 1.0673136417 au Potential energy: -3.2741775781 au ------------------------------------------------- Two-electron energy: 0.5002666014 au Coulomb energy: 1.0899341798 au Exchange energy: -0.5154515132 au Correlation energy: -0.0742160653 au ------------------------------------------------- Electronic energy: -1.7065973350 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9923116207 au ------------------------------------------------- KS HOMO energy: -13.296564 eV KS LUMO energy: -1.169239 eV KS HOMO-LUMO gap: 12.127325 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.86520487 -0.31515199 0.16309117 0.26439084 0.00000000 2 -0.28718659 -0.17097360 0.03073280 -0.53448748 0.00000000 3 -0.10299653 1.64457618 0.37035776 -3.88630118 0.00000000 4 -0.00104315 -2.52635739 -0.63997839 -5.26689626 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01944665 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000088 7 -0.01320389 0.00992804 0.00567771 -0.01095811 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02319739 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000105 10 -0.01856289 0.06191073 0.01423104 -0.26118288 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.49563452 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002237 13 -0.00177251 0.58631363 0.13988079 -1.53810458 0.00000000 14 -0.00024953 -0.00055812 -0.00867648 -0.00787855 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00270944 17 -0.00024953 -0.00055812 -0.00867648 -0.00787855 0.00000000 18 0.00000000 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-0.23933767 39 0.00000000 0.00000000 -1.77496424 -0.46389777 -0.83957399 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 -0.00008918 -1.29269890 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77496424 -0.46389777 -0.83957399 43 -1.29269890 0.00008918 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.63714555 1.24324667 -3.60534482 45 0.00000000 0.00000000 -3.25739395 -0.18327473 -1.00819927 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00002183 0.31644930 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.25739395 -0.18327473 -1.00819927 49 0.31644930 -0.00002183 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35410485 0.11590199 -1.85130939 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.48863972 2 -0.04296875 3 -0.01790057 4 0.04637604 5 0.06055338 6 0.06055338 7 0.15231646 8 0.18808644 9 0.18808644 10 0.21190067 11 0.26262254 12 0.37589331 13 0.57788245 14 0.57788247 15 0.62243665 16 0.64075295 17 0.64075295 18 0.69189703 19 0.69189703 20 0.76884792 21 0.83304424 22 0.85950593 23 0.85950595 24 0.86935377 25 0.86935377 26 1.02880802 27 1.50807018 28 1.63581571 29 1.63581571 30 2.02996043 31 2.51402518 32 2.67686227 33 3.11435603 34 3.11435603 35 3.15435853 36 3.15435972 37 3.78619150 38 3.95508417 39 3.95508627 40 3.96296755 41 3.96296755 42 4.05423220 43 4.05423220 44 4.69184165 45 5.07547242 46 5.26220512 47 5.26220512 48 5.27873087 49 5.50380947 50 9.41030751 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9923116207 au GIC Ensemble energy: -0.8951189752 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2222345234 au Kinetic energy state 2: 0.4476301148 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7514117023 au Potential energy state 2: -1.3652410811 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3702076721 au Hartree energy state 2: 0.4552036537 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6195679299 au Exchange energy state 2: -0.0989858461 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0820580737 au Correlation energy state 2: -0.0432482470 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0307280871 au c ensemble derivative state 1: -0.0015277812 au xc ensemble derivative state 1: 0.0292003059 au x ensemble derivative state 2: -0.1229123483 au c ensemble derivative state 2: 0.0061111248 au xc ensemble derivative state 2: -0.1168012236 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1171094902 au Individual energy state 2: -0.0071569150 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1099525753 au x energy contribution : 0.5205820838 au c energy contribution : 0.0388098267 au xc energy contribution : 0.5593919104 au x ensemble derivative : -0.1536404354 au c ensemble derivative : 0.0076389060 au xc ensemble derivative : -0.1460015294 au ------------------------------------------------- Excitation energy 1 -> 2: 30.2033479891 eV x energy contribution : 14.1657600370 eV c energy contribution : 1.0560691746 eV xc energy contribution : 15.2218292116 eV x ensemble derivative : -4.1807691956 eV c ensemble derivative : 0.2078652186 eV xc ensemble derivative : -3.9729039770 eV ------------------------------------------------- Total CPU time for GOC-RKS = 122.860 seconds