****************************************** * 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 0.014349 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.807252 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.437 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: RVWN5 * ******************************************************************* ------------------------------------------------------------------------------------------ | # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl | ------------------------------------------------------------------------------------------ | 1 | 14.4731373391 | -0.6931945125 | -0.0963377105 | 0.128379 | 2.000018 | | 2 | -1.0013371390 | -0.5042458100 | -0.0845432743 | 0.031429 | 2.000000 | | 3 | -1.0039543721 | -0.5219264464 | -0.0865875147 | 0.005012 | 2.000000 | | 4 | -1.0040441357 | -0.5160726935 | -0.0860301166 | 0.002052 | 2.000000 | | 5 | -1.0040537790 | -0.5174306244 | -0.0861577016 | 0.000113 | 2.000000 | | 6 | -1.0040539033 | -0.5174663629 | -0.0861612629 | 0.000016 | 2.000000 | | 7 | -1.0040539246 | -0.5174635870 | -0.0861610738 | 0.000017 | 2.000000 | | 8 | -1.0040539289 | -0.5174630674 | -0.0861610392 | 0.000000 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.2098551423 au Kinetic energy: 1.0734448997 au Potential energy: -3.2833000420 au ------------------------------------------------- Two-electron energy: 0.4915154992 au Coulomb energy: 1.0951396058 au Exchange energy: -0.5174630674 au Correlation energy: -0.0861610392 au ------------------------------------------------- Electronic energy: -1.7183396432 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0040539289 au ------------------------------------------------- KS HOMO energy: -13.443572 eV KS LUMO energy: -1.238209 eV KS HOMO-LUMO gap: 12.205363 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.86706008 -0.32207786 0.16583373 0.26371027 0.00000000 2 -0.28775007 -0.16977105 0.03176659 -0.51420550 0.00000000 3 -0.10186751 1.74699235 0.35843269 -3.69098745 0.00000000 4 -0.00089549 -2.43866499 -0.63555527 -5.29076200 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01934990 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000196 7 -0.01324386 0.01018951 0.00567183 -0.01085179 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02500172 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000253 10 -0.01868569 0.06541607 0.01530607 -0.25362084 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.49461867 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00005003 13 -0.00166091 0.61808185 0.14876958 -1.48295611 0.00000000 14 -0.00026936 -0.00050758 -0.00851484 -0.00780427 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00272962 17 -0.00026936 -0.00050758 -0.00851484 -0.00780427 0.00000000 18 0.00000000 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-0.24023022 39 0.00000000 0.00000000 -1.77514608 -0.46557041 -0.83987739 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00010040 1.29295074 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77514608 -0.46557041 -0.83987739 43 -1.29295074 0.00010040 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.63652752 1.24220614 -3.60568358 45 0.00000000 0.00000000 -3.25918715 -0.18456533 -1.00885461 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.00002458 -0.31649101 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.25918715 -0.18456533 -1.00885461 49 0.31649101 -0.00002458 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35453972 0.11525293 -1.85188696 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.49404217 2 -0.04550334 3 -0.01881170 4 0.04473725 5 0.05833238 6 0.05833238 7 0.15047719 8 0.18638147 9 0.18638147 10 0.21039496 11 0.26027306 12 0.37402357 13 0.57513454 14 0.57513457 15 0.61929050 16 0.63700110 17 0.63700110 18 0.68901125 19 0.68901125 20 0.76621762 21 0.82965020 22 0.85678018 23 0.85678021 24 0.86638616 25 0.86638616 26 1.02601445 27 1.50390384 28 1.63191341 29 1.63191341 30 2.02596020 31 2.51004490 32 2.67262785 33 3.10895188 34 3.10895188 35 3.14934795 36 3.14934917 37 3.78089235 38 3.95006309 39 3.95006524 40 3.95775463 41 3.95775463 42 4.04929984 43 4.04929984 44 4.68674935 45 5.07093643 46 5.25671484 47 5.25671484 48 5.27383710 49 5.49820822 50 9.40476422 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0040539289 au GIC Ensemble energy: -0.9083229766 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2259445928 au Kinetic energy state 2: 0.4634461269 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7559992640 au Potential energy state 2: -1.3925031539 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3724578071 au Hartree energy state 2: 0.4645215618 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6206480551 au Exchange energy state 2: -0.1047231163 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0955777834 au Correlation energy state 2: -0.0484940624 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0308480037 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0308480037 au x ensemble derivative state 2: -0.1233920149 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.1233920149 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1286889846 au Individual energy state 2: -0.0268589445 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1018300401 au x energy contribution : 0.5159249388 au c energy contribution : 0.0470837210 au xc energy contribution : 0.5630086598 au x ensemble derivative : -0.1542400186 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1542400186 au ------------------------------------------------- Excitation energy 1 -> 2: 29.9823225509 eV x energy contribution : 14.0390326666 eV c energy contribution : 1.2812133069 eV xc energy contribution : 15.3202459735 eV x ensemble derivative : -4.1970846854 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -4.1970846854 eV ------------------------------------------------- Total CPU time for GOC-RKS = 47.642 seconds