****************************************** * 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 1.00000000 2 0.00000000 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 0.000884 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.019375 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 | 5.2755983783 | -0.9429830796 | -0.1154352348 | 0.111539 | 2.000011 | | 2 | -1.0860070470 | -0.4655440660 | -0.0863503761 | 0.138945 | 2.000001 | | 3 | -1.1113733604 | -0.4964065155 | -0.0891014279 | 0.094936 | 2.000001 | | 4 | -1.1318209960 | -0.5553304790 | -0.0939928948 | 0.003396 | 2.000001 | | 5 | -1.1318559988 | -0.5578980393 | -0.0942018345 | 0.000091 | 2.000001 | | 6 | -1.1318560056 | -0.5578715655 | -0.0941999531 | 0.000002 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.4907958461 au Kinetic energy: 1.0733035417 au Potential energy: -3.5640993878 au ------------------------------------------------- Two-electron energy: 0.6446541262 au Coulomb energy: 1.2967256449 au Exchange energy: -0.5578715655 au Correlation energy: -0.0941999531 au ------------------------------------------------- Electronic energy: -1.8461417199 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.1318560056 au ------------------------------------------------- KS HOMO energy: -10.192644 eV KS LUMO energy: 0.326059 eV KS HOMO-LUMO gap: 10.518703 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.68690873 0.24565729 -0.21359327 -0.37342902 0.00000000 2 0.17043162 -0.06242395 -0.25746474 -6.97652193 0.00000000 3 0.01356806 3.11508515 0.64778607 4.35870847 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00471051 5 0.00000000 0.00000000 0.00000000 0.00000000 0.01501864 6 0.01736177 -0.02103178 -0.01370163 0.05157519 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.15255547 8 0.00000000 0.00000000 0.00000000 0.00000000 0.48639618 9 -0.00873590 -0.18240242 0.01762377 -1.28536029 0.00000000 10 0.68691283 -0.24565345 -0.21359845 0.37342734 0.00000000 11 0.17043104 0.06242677 -0.25746287 6.97652230 0.00000000 12 0.01356822 -3.11509286 0.64775286 -4.35870795 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00471061 14 0.00000000 0.00000000 0.00000000 0.00000000 0.01501895 15 -0.01736146 -0.02103224 0.01370120 0.05157564 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.15255735 17 0.00000000 0.00000000 0.00000000 0.00000000 0.48640216 18 0.00873682 -0.18240446 -0.01762698 -1.28535753 0.00000000 6 7 8 9 10 1 0.00000000 -0.36583697 0.00000000 0.00000000 0.52225577 2 0.00000000 0.87352278 0.00000000 0.00000000 -30.23394975 3 0.00000000 -0.43545036 0.00000000 0.00000000 2.89783958 4 0.01501864 0.00000000 -0.01797608 -0.00282440 0.00000000 5 0.00471051 0.00000000 0.00282440 -0.01797608 0.00000000 6 0.00000000 -0.00584396 0.00000000 0.00000000 0.02600403 7 0.48639618 0.00000000 1.95762254 0.30758162 0.00000000 8 0.15255547 0.00000000 -0.30758162 1.95762254 0.00000000 9 0.00000000 -1.23212537 0.00000000 0.00000000 -7.62898703 10 0.00000000 -0.36584095 0.00000000 0.00000000 -0.52226258 11 0.00000000 0.87348209 0.00000000 0.00000000 30.23395389 12 0.00000000 -0.43544558 0.00000000 0.00000000 -2.89784134 13 0.01501895 0.00000000 0.01797604 0.00282440 0.00000000 14 0.00471061 0.00000000 -0.00282440 0.01797604 0.00000000 15 0.00000000 0.00584365 0.00000000 0.00000000 0.02600351 16 0.48640216 0.00000000 -1.95762083 -0.30758135 0.00000000 17 0.15255735 0.00000000 0.30758135 -1.95762083 0.00000000 18 0.00000000 1.23213532 0.00000000 0.00000000 -7.62899195 11 12 13 14 15 1 -1.37327958 -1.57883283 0.00000000 0.00000000 0.68863475 2 0.64841347 -24.44932328 0.00000000 0.00000000 -0.40978452 3 -0.22123157 0.69394251 0.00000000 0.00000000 0.14367771 4 0.00000000 0.00000000 -0.19463139 -0.64059444 0.00000000 5 0.00000000 0.00000000 -0.64059444 0.19463139 0.00000000 6 -0.01290709 0.46482119 0.00000000 0.00000000 -0.76357805 7 0.00000000 0.00000000 0.09073669 0.29864361 0.00000000 8 0.00000000 0.00000000 0.29864361 -0.09073669 0.00000000 9 0.96478830 -6.93296360 0.00000000 0.00000000 0.47167438 10 -1.37327986 1.57883001 0.00000000 0.00000000 0.68862778 11 0.64821165 24.44932476 0.00000000 0.00000000 -0.40978792 12 -0.22121533 -0.69394302 0.00000000 0.00000000 0.14367721 13 0.00000000 0.00000000 -0.19463224 -0.64059725 0.00000000 14 0.00000000 0.00000000 -0.64059725 0.19463224 0.00000000 15 0.01290644 0.46482217 0.00000000 0.00000000 0.76357962 16 0.00000000 0.00000000 0.09073739 0.29864589 0.00000000 17 0.00000000 0.00000000 0.29864589 -0.09073739 0.00000000 18 -0.96473568 -6.93296440 0.00000000 0.00000000 -0.47167304 16 17 18 1 0.00000000 0.00000000 -4.42873200 2 0.00000000 0.00000000 7.97562143 3 0.00000000 0.00000000 -0.45103658 4 1.06682372 0.07064638 0.00000000 5 -0.07064638 1.06682372 0.00000000 6 0.00000000 0.00000000 -2.16067346 7 -0.76497974 -0.05065790 0.00000000 8 0.05065790 -0.76497974 0.00000000 9 0.00000000 0.00000000 2.16187062 10 0.00000000 0.00000000 4.42873234 11 0.00000000 0.00000000 -7.97562162 12 0.00000000 0.00000000 0.45103665 13 -1.06682189 -0.07064626 0.00000000 14 0.07064626 -1.06682189 0.00000000 15 0.00000000 0.00000000 -2.16067270 16 0.76497907 0.05065786 0.00000000 17 -0.05065786 0.76497907 0.00000000 18 0.00000000 0.00000000 2.16187025 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.37457276 2 0.01198246 3 0.02740658 4 0.12145874 5 0.15014777 6 0.15014777 7 0.30359207 8 0.34557950 9 0.34557950 10 0.43744690 11 0.53252318 12 0.99383972 13 1.30738786 14 1.30738786 15 1.75367820 16 1.92107901 17 1.92107901 18 3.31506511 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.1318560056 au GIC Ensemble energy: -1.1318560056 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.0733035417 au Kinetic energy state 2: 0.3404253501 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.5640993878 au Potential energy state 2: -1.1821252932 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.2967256449 au Hartree energy state 2: 0.4072251950 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5578715655 au Exchange energy state 2: 0.0163971479 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0941999531 au Correlation energy state 2: -0.0280962926 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0000000000 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0000000000 au x ensemble derivative state 2: -0.1768258467 au c ensemble derivative state 2: 0.0090713922 au xc ensemble derivative state 2: -0.1677544545 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1318560056 au Individual energy state 2: 0.1003573670 au ------------------------------------------------- Excitation energy 1 -> 2: 1.2322133725 au x energy contribution : 0.5742687134 au c energy contribution : 0.0661036605 au xc energy contribution : 0.6403723739 au x ensemble derivative : -0.1768258467 au c ensemble derivative : 0.0090713922 au xc ensemble derivative : -0.1677544545 au ------------------------------------------------- Excitation energy 1 -> 2: 33.5302337394 eV x energy contribution : 15.6266476398 eV c energy contribution : 1.7987722237 eV xc energy contribution : 17.4254198634 eV x ensemble derivative : -4.8116763723 eV c ensemble derivative : 0.2468451541 eV xc ensemble derivative : -4.5648312182 eV ------------------------------------------------- Total CPU time for GOC-RKS = 7.458 seconds