****************************************** * 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 0.014598 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.872564 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.416 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 | 14.5092234564 | -0.7561705297 | -0.1005041533 | 0.123108 | 2.000012 | | 2 | -0.8694403217 | -0.4374974893 | -0.0764693253 | 0.045895 | 2.000000 | | 3 | -0.8841910396 | -0.4863168577 | -0.0816448665 | 0.011141 | 2.000000 | | 4 | -0.8849746097 | -0.4974646259 | -0.0828771686 | 0.000650 | 2.000000 | | 5 | -0.8849791805 | -0.4983829038 | -0.0829802226 | 0.000017 | 2.000000 | | 6 | -0.8849791871 | -0.4983911791 | -0.0829820981 | 0.000004 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.0162422208 au Kinetic energy: 1.0699996664 au Potential energy: -3.0862418872 au ------------------------------------------------- Two-electron energy: 0.4169773194 au Coulomb energy: 0.9983505965 au Exchange energy: -0.4983911791 au Correlation energy: -0.0829820981 au ------------------------------------------------- Electronic energy: -1.5992649014 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8849791871 au ------------------------------------------------- KS HOMO energy: -15.292210 eV KS LUMO energy: -1.915024 eV KS HOMO-LUMO gap: 13.377187 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.90639437 -0.40477179 0.19681136 0.26649929 0.00000000 2 -0.29088686 -0.19125299 0.05139590 -0.35592200 0.00000000 3 -0.08903319 1.54534886 0.23450205 -2.26221906 0.00000000 4 0.00076089 -1.65942466 -0.59255852 -5.42648768 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-0.00000000 41 0.07333573 -1.29923996 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77704516 -0.49654410 -0.84596499 43 -1.29923997 -0.07333573 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.61654760 1.22443163 -3.61297148 45 0.00000000 0.00000000 -3.28359778 -0.20769943 -1.01937816 46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 47 -0.01764102 0.31253412 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.28359777 -0.20769943 -1.01937816 49 0.31253412 0.01764102 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35236848 0.10744952 -1.86142947 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.56197837 2 -0.07037582 3 -0.02799746 4 0.03244085 5 0.03748209 6 0.03748223 7 0.13467583 8 0.17108578 9 0.17108586 10 0.19764803 11 0.24200802 12 0.35573912 13 0.55174608 14 0.55174689 15 0.59175901 16 0.59724626 17 0.59724631 18 0.66391829 19 0.66391841 20 0.74079046 21 0.79977741 22 0.83234152 23 0.83234244 24 0.84255095 25 0.84255111 26 0.99873791 27 1.46365364 28 1.59410048 29 1.59410054 30 1.99059457 31 2.46399456 32 2.62527122 33 3.03695962 34 3.03695963 35 3.09116045 36 3.09116194 37 3.71781555 38 3.89555073 39 3.89555294 40 3.90186306 41 3.90186308 42 3.99792384 43 3.99792387 44 4.63237184 45 5.01898610 46 5.19089656 47 5.19089666 48 5.21566785 49 5.43183065 50 9.33877811 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8849791871 au GIC Ensemble energy: -0.7659332922 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3005219675 au Kinetic energy state 2: 0.6418868214 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8456311339 au Potential energy state 2: -1.6759475718 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4163152571 au Hartree energy state 2: 0.5622616409 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6546542685 au Exchange energy state 2: -0.2081882987 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0958279669 au Correlation energy state 2: -0.0591254846 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0497691434 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0497691434 au x ensemble derivative state 2: -0.0924284092 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.0924284092 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1152212870 au Individual energy state 2: -0.1172555876 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9979656993 au x energy contribution : 0.4464659698 au c energy contribution : 0.0367024823 au xc energy contribution : 0.4831684521 au x ensemble derivative : -0.1421975526 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1421975526 au ------------------------------------------------- Excitation energy 1 -> 2: 27.1560298788 eV x energy contribution : 12.1489578490 eV c energy contribution : 0.9987254140 eV xc energy contribution : 13.1476832630 eV x ensemble derivative : -3.8693924953 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -3.8693924953 eV ------------------------------------------------- Total CPU time for GOC-RKS = 40.296 seconds