****************************************** * 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 0.52500000 2 0.47500000 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 0.002020 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.032447 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.015 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: RS51 * ******************************************************************* ******************************************************************* * 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 | 2.6628109257 | -0.5197681614 | -0.0861893774 | 0.103974 | 2.000006 | | 2 | -0.7036968736 | -0.3773507679 | -0.0763917282 | 0.031814 | 2.000000 | | 3 | -0.7076707526 | -0.4217553259 | -0.0810190173 | 0.011648 | 2.000001 | | 4 | -0.7088905642 | -0.4037610632 | -0.0790045214 | 0.001233 | 2.000001 | | 5 | -0.7089084612 | -0.4056925178 | -0.0792198946 | 0.000019 | 2.000001 | | 6 | -0.7089084655 | -0.4056616613 | -0.0792159345 | 0.000007 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8332435977 au Kinetic energy: 0.9919769609 au Potential energy: -2.8252205586 au ------------------------------------------------- Two-electron energy: 0.4100494179 au Coulomb energy: 0.8949270137 au Exchange energy: -0.4056616613 au Correlation energy: -0.0792159345 au ------------------------------------------------- Electronic energy: -1.4231941798 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.7089084655 au ------------------------------------------------- KS HOMO energy: -15.720625 eV KS LUMO energy: -1.983223 eV KS HOMO-LUMO gap: 13.737402 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.77639057 0.45766765 0.24393441 0.40671410 0.00000000 2 -0.11555584 0.85748379 0.14458053 4.73368649 0.00000000 3 -0.00430148 1.82991940 -0.59775566 -4.83772123 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 0.03864478 5 0.00000000 0.00000000 0.00000000 0.00000000 0.01777837 6 -0.03123898 -0.03903757 0.01803519 -0.04678873 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.45138189 8 0.00000000 0.00000000 0.00000000 0.00000000 0.20765641 9 0.00948037 -0.05800770 0.05696873 0.82299358 0.00000000 10 -0.77638866 -0.45767041 0.24392963 -0.40671588 0.00000000 11 -0.11555819 -0.85748329 0.14456433 -4.73368544 0.00000000 12 -0.00430140 -1.82991643 -0.59775756 4.83772176 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.03864455 14 0.00000000 0.00000000 0.00000000 0.00000000 0.01777827 15 0.03123917 -0.03903713 -0.01803568 -0.04678839 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.45137742 17 0.00000000 0.00000000 0.00000000 0.00000000 0.20765436 18 -0.00947935 -0.05800446 -0.05696697 0.82299533 0.00000000 6 7 8 9 10 1 0.00000000 0.39676558 0.00000000 0.00000000 -0.62377799 2 0.00000000 -0.93740079 0.00000000 0.00000000 28.74800542 3 0.00000000 0.50646162 0.00000000 0.00000000 -3.18201996 4 -0.01777837 0.00000000 -0.00331662 0.00315080 0.00000000 5 0.03864478 0.00000000 0.00315080 0.00331662 0.00000000 6 0.00000000 0.02136137 0.00000000 0.00000000 -0.00797088 7 -0.20765641 0.00000000 1.42948571 -1.35801692 0.00000000 8 0.45138189 0.00000000 -1.35801692 -1.42948571 0.00000000 9 0.00000000 1.14194728 0.00000000 0.00000000 7.13397675 10 0.00000000 0.39676149 0.00000000 0.00000000 0.62377505 11 0.00000000 -0.93742775 0.00000000 0.00000000 -28.74800398 12 0.00000000 0.50646526 0.00000000 0.00000000 3.18201937 13 -0.01777827 0.00000000 0.00331656 -0.00315075 0.00000000 14 0.03864455 0.00000000 -0.00315075 -0.00331656 0.00000000 15 0.00000000 -0.02136179 0.00000000 0.00000000 -0.00797125 16 -0.20765436 0.00000000 -1.42948665 1.35801781 0.00000000 17 0.45137742 0.00000000 1.35801781 1.42948665 0.00000000 18 0.00000000 -1.14194080 0.00000000 0.00000000 7.13397387 11 12 13 14 15 1 -1.29149412 1.60123103 0.00000000 0.00000000 0.72370663 2 0.58797136 26.53710467 0.00000000 0.00000000 -0.43337656 3 -0.20412465 -0.83241631 0.00000000 0.00000000 0.15323750 4 0.00000000 0.00000000 0.09300872 -0.66184081 0.00000000 5 0.00000000 0.00000000 0.66184081 0.09300872 0.00000000 6 -0.01835452 -0.41656116 0.00000000 0.00000000 -0.76265918 7 0.00000000 0.00000000 -0.04624222 0.32905506 0.00000000 8 0.00000000 0.00000000 -0.32905506 -0.04624222 0.00000000 9 1.06168506 7.47361938 0.00000000 0.00000000 0.48703681 10 -1.29149519 -1.60123185 0.00000000 0.00000000 0.72371116 11 0.58805465 -26.53710377 0.00000000 0.00000000 -0.43337704 12 -0.20413440 0.83241598 0.00000000 0.00000000 0.15323792 13 0.00000000 0.00000000 0.09300851 -0.66183929 0.00000000 14 0.00000000 0.00000000 0.66183929 0.09300851 0.00000000 15 0.01835470 -0.41656060 0.00000000 0.00000000 0.76265806 16 0.00000000 0.00000000 -0.04624205 0.32905383 0.00000000 17 0.00000000 0.00000000 -0.32905383 -0.04624205 0.00000000 18 -1.06170620 7.47361988 0.00000000 0.00000000 -0.48703697 16 17 18 1 0.00000000 0.00000000 -4.38759748 2 0.00000000 0.00000000 8.38682600 3 0.00000000 0.00000000 -0.46289535 4 1.06336877 0.11250688 0.00000000 5 -0.11250688 1.06336877 0.00000000 6 0.00000000 0.00000000 -2.17049424 7 -0.78744236 -0.08331323 0.00000000 8 0.08331323 -0.78744236 0.00000000 9 0.00000000 0.00000000 2.27975736 10 0.00000000 0.00000000 4.38759706 11 0.00000000 0.00000000 -8.38682581 12 0.00000000 0.00000000 0.46289529 13 -1.06336974 -0.11250698 0.00000000 14 0.11250698 -1.06336974 0.00000000 15 0.00000000 0.00000000 -2.17049474 16 0.78744272 0.08331326 0.00000000 17 -0.08331326 0.78744272 0.00000000 18 0.00000000 0.00000000 2.27975758 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.57772231 2 -0.07288209 3 -0.02576450 4 0.04498065 5 0.06427099 6 0.06427099 7 0.22077771 8 0.26904145 9 0.26904145 10 0.35002299 11 0.42537241 12 0.85301908 13 1.12976750 14 1.12976750 15 1.57608000 16 1.75695704 17 1.75695704 18 3.12723199 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.7089084655 au GIC Ensemble energy: -0.5831654798 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2725093860 au Kinetic energy state 2: 0.6819148068 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8144225418 au Potential energy state 2: -1.7318920508 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4211651685 au Hartree energy state 2: 0.5780174442 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5735385540 au Exchange energy state 2: -0.2201135168 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0947602154 au Correlation energy state 2: -0.0620354135 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: 0.0000000000 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: 0.0000000000 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0747610424 au Individual energy state 2: -0.0398230158 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0349380266 au x energy contribution : 0.3534250371 au c energy contribution : 0.0327248019 au xc energy contribution : 0.3861498390 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 28.1620981475 eV x energy contribution : 9.6171851149 eV c energy contribution : 0.8904872159 eV xc energy contribution : 10.5076723308 eV x ensemble derivative : 0.0000000000 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : 0.0000000000 eV ------------------------------------------------- Total CPU time for GOC-RKS = 4.968 seconds