****************************************** * 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 0.77500000 2 0.22500000 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 0.014344 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.836723 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.409 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 | 15.4817755896 | -0.7674399546 | -0.1019090389 | 0.079704 | 2.000015 | | 2 | -0.9787841719 | -0.4779921017 | -0.0817115267 | 0.040049 | 2.000000 | | 3 | -0.9843788227 | -0.5017637559 | -0.0841703939 | 0.014313 | 2.000000 | | 4 | -0.9852526488 | -0.5129802695 | -0.0854322633 | 0.000745 | 2.000000 | | 5 | -0.9852563492 | -0.5136008816 | -0.0855092027 | 0.000022 | 2.000000 | | 6 | -0.9852563569 | -0.5136151521 | -0.0855115524 | 0.000003 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.1768017291 au Kinetic energy: 1.0715608481 au Potential energy: -3.2483625772 au ------------------------------------------------- Two-electron energy: 0.4772596579 au Coulomb energy: 1.0763863625 au Exchange energy: -0.5136151521 au Correlation energy: -0.0855115524 au ------------------------------------------------- Electronic energy: -1.6995420712 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9852563569 au ------------------------------------------------- KS HOMO energy: -13.778591 eV KS LUMO energy: -1.359009 eV KS HOMO-LUMO gap: 12.419582 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.87394206 -0.33639283 -0.17122804 0.26472092 0.00000000 2 -0.28847060 -0.17009401 -0.03481006 -0.48297782 0.00000000 3 -0.09933640 1.76026581 -0.33599218 -3.40435741 0.00000000 4 -0.00054994 -2.28850309 0.62783862 -5.32842197 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-0.00000000 41 0.07285040 1.29238040 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77549495 -0.47081250 -0.84093806 43 -1.29238041 0.07285040 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.63315781 1.23927254 -3.60696010 45 0.00000000 0.00000000 -3.26348027 -0.18845611 -1.01070520 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.01777854 -0.31539473 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.26348030 -0.18845611 -1.01070520 49 0.31539474 -0.01777854 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35427253 0.11397693 -1.85354281 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.50635387 2 -0.04994264 3 -0.02077799 4 0.04193449 5 0.05431831 6 0.05431832 7 0.14713912 8 0.18319668 9 0.18319669 10 0.20773493 11 0.25647655 12 0.37024611 13 0.57061379 14 0.57061384 15 0.61391064 16 0.62945166 17 0.62945172 18 0.68419463 19 0.68419465 20 0.76128868 21 0.82379278 22 0.85215363 23 0.85215372 24 0.86172510 25 0.86172513 26 1.02078219 27 1.49626818 28 1.62475939 29 1.62475943 30 2.01923273 31 2.50148249 32 2.66386571 33 3.09578319 34 3.09578329 35 3.13855710 36 3.13855835 37 3.76934620 38 3.93997601 39 3.93997819 40 3.94742232 41 3.94742239 42 4.03982163 43 4.03982169 44 4.67669876 45 5.06127938 46 5.24466632 47 5.24466647 48 5.26316226 49 5.48605312 50 9.39272429 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9852563569 au GIC Ensemble energy: -0.8834515750 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2392578311 au Kinetic energy state 2: 0.4939379067 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7723442325 au Potential energy state 2: -1.4435368758 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3804380653 au Hartree energy state 2: 0.4815628613 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6270552058 au Exchange energy state 2: -0.1228771895 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0956632138 au Correlation energy state 2: -0.0505447187 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0341911576 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0341911576 au x ensemble derivative state 2: -0.1177695427 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.1177695427 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1268898839 au Individual energy state 2: -0.0449418443 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0819480396 au x energy contribution : 0.5041780164 au c energy contribution : 0.0451184951 au xc energy contribution : 0.5492965115 au x ensemble derivative : -0.1519607003 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1519607003 au ------------------------------------------------- Excitation energy 1 -> 2: 29.4413057589 eV x energy contribution : 13.7193826262 eV c energy contribution : 1.2277367867 eV xc energy contribution : 14.9471194129 eV x ensemble derivative : -4.1350612749 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -4.1350612749 eV ------------------------------------------------- Total CPU time for GOC-RKS = 36.651 seconds