****************************************** * 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 0.72500000 2 0.27500000 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 0.001418 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.038423 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.016 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 | 3.7335890604 | -0.7393236327 | -0.0779830284 | 0.090284 | 2.000008 | | 2 | -0.9100401757 | -0.4456384790 | -0.0647203663 | 0.068317 | 2.000000 | | 3 | -0.9254245350 | -0.4905536605 | -0.0677591826 | 0.014281 | 2.000001 | | 4 | -0.9261727928 | -0.5008468741 | -0.0683449671 | 0.000212 | 2.000001 | | 5 | -0.9261735488 | -0.5012686466 | -0.0683739208 | 0.000099 | 2.000001 | | 6 | -0.9261735838 | -0.5011734212 | -0.0683669239 | 0.000007 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.1027496082 au Kinetic energy: 1.0302047903 au Potential energy: -3.1329543986 au ------------------------------------------------- Two-electron energy: 0.4622903102 au Coulomb energy: 1.0318306553 au Exchange energy: -0.5011734212 au Correlation energy: -0.0683669239 au ------------------------------------------------- Electronic energy: -1.6404592981 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9261735838 au ------------------------------------------------- KS HOMO energy: -14.177353 eV KS LUMO energy: -1.467898 eV KS HOMO-LUMO gap: 12.709455 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.75442397 -0.37584018 0.22503781 0.41419729 0.00000000 2 -0.13082711 -0.44434004 0.18199787 5.45184595 0.00000000 3 -0.00574170 -2.37775267 -0.61482468 -4.66743734 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.02255048 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.02644265 6 -0.02646755 0.03252434 0.01605734 -0.05038205 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.32489157 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.38096726 9 0.01023930 0.12203045 0.04276568 0.96106974 0.00000000 10 -0.75442397 0.37584018 0.22503781 -0.41419729 0.00000000 11 -0.13082711 0.44434004 0.18199787 -5.45184595 0.00000000 12 -0.00574170 2.37775267 -0.61482468 4.66743734 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.02255048 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.02644265 15 0.02646755 0.03252434 -0.01605734 -0.05038205 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.32489157 17 0.00000000 0.00000000 0.00000000 0.00000000 -0.38096726 18 -0.01023930 0.12203045 -0.04276568 0.96106974 0.00000000 6 7 8 9 10 1 0.00000000 0.38207260 0.00000000 0.00000000 0.59468784 2 0.00000000 -0.91733438 0.00000000 0.00000000 -29.22675913 3 0.00000000 0.48470370 0.00000000 0.00000000 3.08421181 4 0.02644265 0.00000000 -0.00901206 0.00045582 0.00000000 5 -0.02255048 0.00000000 0.00045582 0.00901206 0.00000000 6 0.00000000 0.01578416 0.00000000 0.00000000 0.01268676 7 0.38096726 0.00000000 1.97246651 -0.09976497 0.00000000 8 -0.32489157 0.00000000 -0.09976497 -1.97246651 0.00000000 9 0.00000000 1.17682873 0.00000000 0.00000000 -7.29050963 10 0.00000000 0.38207260 0.00000000 0.00000000 -0.59468784 11 0.00000000 -0.91733438 0.00000000 0.00000000 29.22675913 12 0.00000000 0.48470370 0.00000000 0.00000000 -3.08421181 13 0.02644265 0.00000000 0.00901206 -0.00045582 0.00000000 14 -0.02255048 0.00000000 -0.00045582 -0.00901206 0.00000000 15 0.00000000 -0.01578416 0.00000000 0.00000000 0.01268676 16 0.38096726 0.00000000 -1.97246651 0.09976497 0.00000000 17 -0.32489157 0.00000000 0.09976497 1.97246651 0.00000000 18 0.00000000 -1.17682873 0.00000000 0.00000000 -7.29050963 11 12 13 14 15 1 -1.31853023 1.59598316 0.00000000 0.00000000 0.71212288 2 0.61151802 25.92018482 0.00000000 0.00000000 -0.42529903 3 -0.20857751 -0.78943091 0.00000000 0.00000000 0.15000907 4 0.00000000 0.00000000 -0.10694069 -0.66018807 0.00000000 5 0.00000000 0.00000000 -0.66018807 0.10694069 0.00000000 6 -0.01718689 -0.43154610 0.00000000 0.00000000 -0.76304629 7 0.00000000 0.00000000 0.05220439 0.32227880 0.00000000 8 0.00000000 0.00000000 0.32227880 -0.05220439 0.00000000 9 1.02634710 7.31488102 0.00000000 0.00000000 0.48117146 10 -1.31853023 -1.59598316 0.00000000 0.00000000 0.71212288 11 0.61151802 -25.92018482 0.00000000 0.00000000 -0.42529903 12 -0.20857751 0.78943091 0.00000000 0.00000000 0.15000907 13 0.00000000 0.00000000 -0.10694069 -0.66018807 0.00000000 14 0.00000000 0.00000000 -0.66018807 0.10694069 0.00000000 15 0.01718689 -0.43154610 0.00000000 0.00000000 0.76304629 16 0.00000000 0.00000000 0.05220439 0.32227880 0.00000000 17 0.00000000 0.00000000 0.32227880 -0.05220439 0.00000000 18 -1.02634710 7.31488102 0.00000000 0.00000000 -0.48117146 16 17 18 1 0.00000000 0.00000000 -4.40060178 2 0.00000000 0.00000000 8.25639701 3 0.00000000 0.00000000 -0.45863261 4 1.06323353 0.11351628 0.00000000 5 -0.11351628 1.06323353 0.00000000 6 0.00000000 0.00000000 -2.16756931 7 -0.77919881 -0.08319128 0.00000000 8 0.08319128 -0.77919881 0.00000000 9 0.00000000 0.00000000 2.24254572 10 0.00000000 0.00000000 4.40060178 11 0.00000000 0.00000000 -8.25639701 12 0.00000000 0.00000000 0.45863261 13 -1.06323353 -0.11351628 0.00000000 14 0.11351628 -1.06323353 0.00000000 15 0.00000000 0.00000000 -2.16756931 16 0.77919881 0.08319128 0.00000000 17 -0.08319128 0.77919881 0.00000000 18 0.00000000 0.00000000 2.24254572 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.52100811 2 -0.05394424 3 -0.01774544 4 0.05553963 5 0.08740039 6 0.08740039 7 0.23680385 8 0.28704291 9 0.28704291 10 0.36914697 11 0.45163288 12 0.88556298 13 1.17777252 14 1.17777252 15 1.62210577 16 1.80000464 17 1.80000464 18 3.17610601 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9261735838 au GIC Ensemble energy: -0.8142695687 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2184824027 au Kinetic energy state 2: 0.5338365396 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7498238802 au Potential energy state 2: -1.5066621287 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3878852156 au Hartree energy state 2: 0.5004632876 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6343344900 au Exchange energy state 2: -0.1501124217 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0771570095 au Correlation energy state 2: -0.0455912984 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0401824688 au c ensemble derivative state 1: -0.0020174400 au xc ensemble derivative state 1: 0.0381650288 au x ensemble derivative state 2: -0.1059355995 au c ensemble derivative state 2: 0.0053187055 au xc ensemble derivative state 2: -0.1006168940 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1024970184 au Individual energy state 2: -0.0543972013 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0480998171 au x energy contribution : 0.4842220683 au c energy contribution : 0.0315657111 au xc energy contribution : 0.5157877794 au x ensemble derivative : -0.1461180682 au c ensemble derivative : 0.0073361455 au xc ensemble derivative : -0.1387819228 au ------------------------------------------------- Excitation energy 1 -> 2: 28.5202487100 eV x energy contribution : 13.1763536207 eV c energy contribution : 0.8589467491 eV xc energy contribution : 14.0353003697 eV x ensemble derivative : -3.9760751593 eV c ensemble derivative : 0.1996266858 eV xc ensemble derivative : -3.7764484736 eV ------------------------------------------------- Total CPU time for GOC-RKS = 7.982 seconds