****************************************** * 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 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Atom n. 2 number of shells 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Number of shells 10 ------------------ ------------------ Number of basis functions 18 ------------------ ---------------------------------------------------------- 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 ----------------------------------------------------------------------- 1-3 S 0.0000 0.0000 0.0000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 4-9 P 0.0000 0.0000 0.0000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 10-12 S 0.0000 0.0000 1.4000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 13-18 P 0.0000 0.0000 1.4000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 55 significant shell pairs computed in 0.000745 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.016602 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.009 seconds Lowdin orthogonalization ---------------------------------------------------------- Quadrature grid: SG-1 ---------------------------------------------------------- Radial precision = 0.1E-06 Number of radial points = 74 Number of angular points = 194 Total number of points = 14356 ************************************************ * 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 | 3.3365687395 | -0.6859952117 | -0.0699853582 | 0.083718 | 2.000007 | | 2 | -0.8505253024 | -0.4448148661 | -0.0602719187 | 0.052071 | 2.000000 | | 3 | -0.8609542081 | -0.4950940287 | -0.0634042736 | 0.001010 | 2.000001 | | 4 | -0.8610923169 | -0.4899476361 | -0.0629749346 | 0.000932 | 2.000001 | | 5 | -0.8610981549 | -0.4911082687 | -0.0630495221 | 0.000019 | 2.000001 | | 6 | -0.8610981613 | -0.4911138249 | -0.0630495114 | 0.000000 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.0056536564 au Kinetic energy: 1.0279464576 au Potential energy: -3.0336001140 au ------------------------------------------------- Two-electron energy: 0.4302697808 au Coulomb energy: 0.9844331170 au Exchange energy: -0.4911138249 au Correlation energy: -0.0630495114 au ------------------------------------------------- Electronic energy: -1.5753838756 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8610981613 au ------------------------------------------------- KS HOMO energy: -15.024925 eV KS LUMO energy: -1.764888 eV KS HOMO-LUMO gap: 13.260037 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.76833723 -0.42113934 0.23380515 0.41145716 0.00000000 2 -0.12190074 -0.64528808 0.16088791 5.03558528 0.00000000 3 -0.00484343 -2.07546996 -0.60508689 -4.76967614 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 0.00808372 5 0.00000000 0.00000000 0.00000000 0.00000000 0.03830202 6 -0.02867115 0.03640332 0.01696330 -0.04883446 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.10294886 8 0.00000000 0.00000000 0.00000000 0.00000000 0.48778889 9 0.01094251 0.09491037 0.05425872 0.87985790 0.00000000 10 -0.76833723 0.42113934 0.23380515 -0.41145716 0.00000000 11 -0.12190074 0.64528808 0.16088791 -5.03558528 0.00000000 12 -0.00484343 2.07546996 -0.60508689 4.76967614 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.00808372 14 0.00000000 0.00000000 0.00000000 0.00000000 0.03830202 15 0.02867115 0.03640332 -0.01696330 -0.04883446 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.10294886 17 0.00000000 0.00000000 0.00000000 0.00000000 0.48778889 18 -0.01094251 0.09491037 -0.05425872 0.87985790 0.00000000 6 7 8 9 10 1 0.00000000 -0.38758629 0.00000000 0.00000000 0.61096856 2 0.00000000 0.92763061 0.00000000 0.00000000 -28.94754846 3 0.00000000 -0.49722001 0.00000000 0.00000000 3.13877638 4 -0.03830202 0.00000000 -0.00642756 0.00156868 0.00000000 5 0.00808372 0.00000000 0.00156868 0.00642756 0.00000000 6 0.00000000 -0.01862895 0.00000000 0.00000000 0.00953793 7 -0.48778889 0.00000000 1.91695458 -0.46784288 0.00000000 8 0.10294886 0.00000000 -0.46784288 -1.91695458 0.00000000 9 0.00000000 -1.16011498 0.00000000 0.00000000 -7.19874540 10 0.00000000 -0.38758629 0.00000000 0.00000000 -0.61096856 11 0.00000000 0.92763061 0.00000000 0.00000000 28.94754846 12 0.00000000 -0.49722001 0.00000000 0.00000000 -3.13877638 13 -0.03830202 0.00000000 0.00642756 -0.00156868 0.00000000 14 0.00808372 0.00000000 -0.00156868 -0.00642756 0.00000000 15 0.00000000 0.01862895 0.00000000 0.00000000 0.00953793 16 -0.48778889 0.00000000 -1.91695458 0.46784288 0.00000000 17 0.10294886 0.00000000 0.46784288 1.91695458 0.00000000 18 0.00000000 1.16011498 0.00000000 0.00000000 -7.19874540 11 12 13 14 15 1 -1.30425683 1.59876573 0.00000000 0.00000000 0.71770608 2 0.60071365 26.28685531 0.00000000 0.00000000 -0.42950522 3 -0.20635388 -0.81412240 0.00000000 0.00000000 0.15173684 4 0.00000000 0.00000000 -0.09077231 -0.66235967 0.00000000 5 0.00000000 0.00000000 -0.66235967 0.09077231 0.00000000 6 -0.01778104 -0.42316166 0.00000000 0.00000000 -0.76286928 7 0.00000000 0.00000000 0.04477338 0.32670841 0.00000000 8 0.00000000 0.00000000 0.32670841 -0.04477338 0.00000000 9 1.04320474 7.40917165 0.00000000 0.00000000 0.48432149 10 -1.30425683 -1.59876573 0.00000000 0.00000000 0.71770608 11 0.60071365 -26.28685531 0.00000000 0.00000000 -0.42950522 12 -0.20635388 0.81412240 0.00000000 0.00000000 0.15173684 13 0.00000000 0.00000000 -0.09077231 -0.66235967 0.00000000 14 0.00000000 0.00000000 -0.66235967 0.09077231 0.00000000 15 0.01778104 -0.42316166 0.00000000 0.00000000 0.76286928 16 0.00000000 0.00000000 0.04477338 0.32670841 0.00000000 17 0.00000000 0.00000000 0.32670841 -0.04477338 0.00000000 18 -1.04320474 7.40917165 0.00000000 0.00000000 -0.48432149 16 17 18 1 0.00000000 0.00000000 -4.39351082 2 0.00000000 0.00000000 8.33155112 3 0.00000000 0.00000000 -0.46096440 4 1.06682443 0.07262762 0.00000000 5 -0.07262762 1.06682443 0.00000000 6 0.00000000 0.00000000 -2.16921164 7 -0.78625176 -0.05352671 0.00000000 8 0.05352671 -0.78625176 0.00000000 9 0.00000000 0.00000000 2.26399093 10 0.00000000 0.00000000 4.39351082 11 0.00000000 0.00000000 -8.33155112 12 0.00000000 0.00000000 0.46096440 13 -1.06682443 -0.07262762 0.00000000 14 0.07262762 -1.06682443 0.00000000 15 0.00000000 0.00000000 -2.16921164 16 0.78625176 0.05352671 0.00000000 17 -0.05352671 0.78625176 0.00000000 18 0.00000000 0.00000000 2.26399093 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.55215581 2 -0.06485843 3 -0.02221824 4 0.04853571 5 0.07598455 6 0.07598455 7 0.22675770 8 0.27735550 9 0.27735550 10 0.35830734 11 0.43775329 12 0.86570365 13 1.15200091 14 1.15200091 15 1.59569740 16 1.77618269 17 1.77618269 18 3.14737641 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8610981613 au GIC Ensemble energy: -0.7410694904 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2499584089 au Kinetic energy state 2: 0.6156385481 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7875782904 au Potential energy state 2: -1.6333549294 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4069014964 au Hartree energy state 2: 0.5431664191 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6490705916 au Exchange energy state 2: -0.1977655438 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0721199580 au Correlation energy state 2: -0.0465827716 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0490424297 au c ensemble derivative state 1: -0.0024826454 au xc ensemble derivative state 1: 0.0465597843 au x ensemble derivative state 2: -0.0910787981 au c ensemble derivative state 2: 0.0046106272 au xc ensemble derivative state 2: -0.0864681709 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0910634360 au Individual energy state 2: -0.0910807342 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9999827018 au x energy contribution : 0.4513050478 au c energy contribution : 0.0255371864 au xc energy contribution : 0.4768422342 au x ensemble derivative : -0.1401212278 au c ensemble derivative : 0.0070932726 au xc ensemble derivative : -0.1330279553 au ------------------------------------------------- Excitation energy 1 -> 2: 27.2109153120 eV x energy contribution : 12.2806358689 eV c energy contribution : 0.6949022361 eV xc energy contribution : 12.9755381050 eV x ensemble derivative : -3.8128928202 eV c ensemble derivative : 0.1930177775 eV xc ensemble derivative : -3.6198750427 eV ------------------------------------------------- Total CPU time for GOC-RKS = 7.815 seconds