****************************************** * 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 0.67500000 2 0.32500000 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 0.000779 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.021017 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 | 3.5392259058 | -0.7075536442 | -0.0727227108 | 0.083620 | 2.000007 | | 2 | -0.8708087749 | -0.4444892288 | -0.0616705316 | 0.058492 | 2.000000 | | 3 | -0.8830088962 | -0.4922855328 | -0.0647514342 | 0.005136 | 2.000001 | | 4 | -0.8831568349 | -0.4931569218 | -0.0646977926 | 0.000866 | 2.000001 | | 5 | -0.8831617597 | -0.4942494454 | -0.0647704230 | 0.000053 | 2.000001 | | 6 | -0.8831617704 | -0.4942041178 | -0.0647671139 | 0.000005 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.0377654004 au Kinetic energy: 1.0281614349 au Potential energy: -3.0659268354 au ------------------------------------------------- Two-electron energy: 0.4403179158 au Coulomb energy: 0.9992891475 au Exchange energy: -0.4942041178 au Correlation energy: -0.0647671139 au ------------------------------------------------- Electronic energy: -1.5974474847 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8831617704 au ------------------------------------------------- KS HOMO energy: -14.751710 eV KS LUMO energy: -1.668482 eV KS HOMO-LUMO gap: 13.083228 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.76386248 -0.40632366 0.23088579 0.41256418 0.00000000 2 0.12479691 -0.58651924 0.16772583 5.16953555 0.00000000 3 0.00509888 -2.17243469 -0.60825870 -4.73941489 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00180744 5 0.00000000 0.00000000 0.00000000 0.00000000 0.03767099 6 0.02796007 0.03515408 0.01665494 -0.04934585 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.02392549 8 0.00000000 0.00000000 0.00000000 0.00000000 0.49865968 9 -0.01070269 0.10249065 0.05069285 0.90578058 0.00000000 10 0.76386721 0.40631785 0.23090018 -0.41255901 0.00000000 11 0.12480172 0.58651570 0.16771507 -5.16953664 0.00000000 12 0.00509866 2.17244680 -0.60825657 4.73941014 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00180745 14 0.00000000 0.00000000 0.00000000 0.00000000 0.03767129 15 -0.02795978 0.03515490 -0.01665403 -0.04934651 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.02392605 17 0.00000000 0.00000000 0.00000000 0.00000000 0.49867127 18 0.01070204 0.10249326 -0.05068096 0.90577664 0.00000000 6 7 8 9 10 1 0.00000000 0.38568862 0.00000000 0.00000000 0.60567075 2 0.00000000 -0.92431932 0.00000000 0.00000000 -29.04080447 3 0.00000000 0.49319163 0.00000000 0.00000000 3.12116847 4 0.03767099 0.00000000 0.00409076 0.00618391 0.00000000 5 0.00180744 0.00000000 -0.00618391 0.00409076 0.00000000 6 0.00000000 0.01768935 0.00000000 0.00000000 0.01055879 7 0.49865968 0.00000000 -1.08899609 -1.64620951 0.00000000 8 0.02392549 0.00000000 1.64620951 -1.08899609 0.00000000 9 0.00000000 1.16570849 0.00000000 0.00000000 -7.22922107 10 0.00000000 0.38569399 0.00000000 0.00000000 -0.60568157 11 0.00000000 -0.92428665 0.00000000 0.00000000 29.04081021 12 0.00000000 0.49317888 0.00000000 0.00000000 -3.12117164 13 0.03767129 0.00000000 -0.00409096 -0.00618421 0.00000000 14 0.00180745 0.00000000 0.00618421 -0.00409096 0.00000000 15 0.00000000 -0.01768898 0.00000000 0.00000000 0.01055820 16 0.49867127 0.00000000 1.08899447 1.64620706 0.00000000 17 0.02392605 0.00000000 -1.64620706 1.08899447 0.00000000 18 0.00000000 -1.16571629 0.00000000 0.00000000 -7.22923102 11 12 13 14 15 1 -1.30894807 -1.59794197 0.00000000 0.00000000 0.71590675 2 0.60451048 -26.16691254 0.00000000 0.00000000 -0.42812299 3 -0.20713895 0.80596043 0.00000000 0.00000000 0.15117104 4 0.00000000 0.00000000 -0.09400459 0.66199013 0.00000000 5 0.00000000 0.00000000 -0.66199013 -0.09400459 0.00000000 6 -0.01760849 0.42591067 0.00000000 0.00000000 -0.76292798 7 0.00000000 0.00000000 0.04621181 -0.32542838 0.00000000 8 0.00000000 0.00000000 0.32542838 0.04621181 0.00000000 9 1.03766009 -7.37835573 0.00000000 0.00000000 0.48326905 10 -1.30894578 1.59793914 0.00000000 0.00000000 0.71589920 11 0.60419860 26.16691436 0.00000000 0.00000000 -0.42812331 12 -0.20710628 -0.80596143 0.00000000 0.00000000 0.15116994 13 0.00000000 0.00000000 -0.09400504 0.66199332 0.00000000 14 0.00000000 0.00000000 -0.66199332 -0.09400504 0.00000000 15 0.01760783 0.42591168 0.00000000 0.00000000 0.76292974 16 0.00000000 0.00000000 0.04621209 -0.32543034 0.00000000 17 0.00000000 0.00000000 0.32543034 0.04621209 0.00000000 18 -1.03758080 -7.37835658 0.00000000 0.00000000 -0.48326844 16 17 18 1 0.00000000 0.00000000 -4.39583485 2 0.00000000 0.00000000 8.30684207 3 0.00000000 0.00000000 -0.46019705 4 -1.04808926 0.21187028 0.00000000 5 0.21187028 1.04808926 0.00000000 6 0.00000000 0.00000000 -2.16867817 7 0.77100286 -0.15585752 0.00000000 8 -0.15585752 -0.77100286 0.00000000 9 0.00000000 0.00000000 2.25694159 10 0.00000000 0.00000000 4.39583527 11 0.00000000 0.00000000 -8.30684232 12 0.00000000 0.00000000 0.46019716 13 1.04808727 -0.21186988 0.00000000 14 -0.21186988 -1.04808727 0.00000000 15 0.00000000 0.00000000 -2.16867735 16 -0.77100205 0.15585736 0.00000000 17 0.15585736 0.77100205 0.00000000 18 0.00000000 0.00000000 2.25694120 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.54211534 2 -0.06131559 3 -0.02086992 4 0.05062075 5 0.07958910 6 0.07958910 7 0.22985332 8 0.28036960 9 0.28036960 10 0.36170062 11 0.44212049 12 0.87198372 13 1.16023200 14 1.16023200 15 1.60415744 16 1.78380810 17 1.78380810 18 3.15661802 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8831617704 au GIC Ensemble energy: -0.7650875878 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2398046058 au Kinetic energy state 2: 0.5885948493 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7754943897 au Potential energy state 2: -1.5922096072 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4007998149 au Hartree energy state 2: 0.5290742557 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6444696387 au Exchange energy state 2: -0.1821141899 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0738102664 au Correlation energy state 2: -0.0463718835 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0461551688 au c ensemble derivative state 1: -0.0023290753 au xc ensemble derivative state 1: 0.0438260935 au x ensemble derivative state 2: -0.0958607353 au c ensemble derivative state 2: 0.0048373103 au xc ensemble derivative state 2: -0.0910234250 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0950580663 au Individual energy state 2: -0.0797642862 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0152937801 au x energy contribution : 0.4623554488 au c energy contribution : 0.0274383830 au xc energy contribution : 0.4897938317 au x ensemble derivative : -0.1420159041 au c ensemble derivative : 0.0071663857 au xc ensemble derivative : -0.1348495184 au ------------------------------------------------- Excitation energy 1 -> 2: 27.6275509749 eV x energy contribution : 12.5813325951 eV c energy contribution : 0.7466364303 eV xc energy contribution : 13.3279690255 eV x ensemble derivative : -3.8644495878 eV c ensemble derivative : 0.1950072866 eV xc ensemble derivative : -3.6694423011 eV ------------------------------------------------- Total CPU time for GOC-RKS = 7.833 seconds