****************************************** * 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 0.97500000 2 0.02500000 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 0.000716 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.015730 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.008 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 | 5.1230443974 | -0.9242969330 | -0.1113313930 | 0.110281 | 2.000010 | | 2 | -1.0672542378 | -0.4576005114 | -0.0834371863 | 0.136026 | 2.000001 | | 3 | -1.0935791407 | -0.4885497088 | -0.0861234593 | 0.093441 | 2.000001 | | 4 | -1.1152831970 | -0.5491803161 | -0.0910679346 | 0.003184 | 2.000001 | | 5 | -1.1153167226 | -0.5517259531 | -0.0912751230 | 0.000125 | 2.000001 | | 6 | -1.1153167436 | -0.5516660860 | -0.0912705961 | 0.000001 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.4536176847 au Kinetic energy: 1.0685599834 au Potential energy: -3.5221776681 au ------------------------------------------------- Two-electron energy: 0.6240152268 au Coulomb energy: 1.2669519090 au Exchange energy: -0.5516660860 au Correlation energy: -0.0912705961 au ------------------------------------------------- Electronic energy: -1.8296024579 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.1153167436 au ------------------------------------------------- KS HOMO energy: -10.601689 eV KS LUMO energy: -0.059082 eV KS HOMO-LUMO gap: 10.542607 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.69417624 0.23541063 -0.20560738 -0.38851539 0.00000000 2 -0.16627433 -0.49370141 -0.25838736 -7.03763568 0.00000000 3 -0.01292564 3.32026176 0.64827273 4.21891913 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 0.00006545 5 0.00000000 0.00000000 0.00000000 0.00000000 0.01753557 6 -0.01819599 -0.01903070 -0.01388312 0.05306089 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.00189936 8 0.00000000 0.00000000 0.00000000 0.00000000 0.50891985 9 0.00900852 -0.26856940 0.01315202 -1.29562068 0.00000000 10 -0.69417624 -0.23541063 -0.20560738 0.38851539 0.00000000 11 -0.16627433 0.49370141 -0.25838736 7.03763568 0.00000000 12 -0.01292564 -3.32026176 0.64827273 -4.21891913 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.00006545 14 0.00000000 0.00000000 0.00000000 0.00000000 0.01753557 15 0.01819599 -0.01903070 0.01388312 0.05306089 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00189936 17 0.00000000 0.00000000 0.00000000 0.00000000 0.50891985 18 -0.00900852 -0.26856940 -0.01315202 -1.29562068 0.00000000 6 7 8 9 10 1 0.00000000 -0.36925119 0.00000000 0.00000000 -0.53032224 2 0.00000000 0.87707934 0.00000000 0.00000000 30.12598913 3 0.00000000 -0.43693168 0.00000000 0.00000000 -2.87492113 4 0.01753557 0.00000000 -0.01757030 -0.00002700 0.00000000 5 -0.00006545 0.00000000 0.00002700 -0.01757030 0.00000000 6 0.00000000 -0.00638269 0.00000000 0.00000000 -0.02518634 7 0.50891985 0.00000000 1.98118621 0.00304413 0.00000000 8 -0.00189936 0.00000000 -0.00304413 1.98118621 0.00000000 9 0.00000000 -1.22725843 0.00000000 0.00000000 7.59794872 10 0.00000000 -0.36925119 0.00000000 0.00000000 0.53032224 11 0.00000000 0.87707934 0.00000000 0.00000000 -30.12598913 12 0.00000000 -0.43693168 0.00000000 0.00000000 2.87492113 13 0.01753557 0.00000000 0.01757030 0.00002700 0.00000000 14 -0.00006545 0.00000000 -0.00002700 0.01757030 0.00000000 15 0.00000000 0.00638269 0.00000000 0.00000000 -0.02518634 16 0.50891985 0.00000000 -1.98118621 -0.00304413 0.00000000 17 -0.00189936 0.00000000 0.00304413 -1.98118621 0.00000000 18 0.00000000 1.22725843 0.00000000 0.00000000 7.59794872 11 12 13 14 15 1 -1.36884625 1.58097847 0.00000000 0.00000000 0.69077959 2 0.64359217 24.55409041 0.00000000 0.00000000 -0.41071235 3 -0.21664886 -0.70195636 0.00000000 0.00000000 0.14393300 4 0.00000000 0.00000000 0.11276872 -0.65990003 0.00000000 5 0.00000000 0.00000000 0.65990003 0.11276872 0.00000000 6 -0.01350554 -0.46195485 0.00000000 0.00000000 -0.76354146 7 0.00000000 0.00000000 -0.05280620 0.30901133 0.00000000 8 0.00000000 0.00000000 -0.30901133 -0.05280620 0.00000000 9 0.97099788 6.96060329 0.00000000 0.00000000 0.47171991 10 -1.36884625 -1.58097847 0.00000000 0.00000000 0.69077959 11 0.64359217 -24.55409041 0.00000000 0.00000000 -0.41071235 12 -0.21664886 0.70195636 0.00000000 0.00000000 0.14393300 13 0.00000000 0.00000000 0.11276872 -0.65990003 0.00000000 14 0.00000000 0.00000000 0.65990003 0.11276872 0.00000000 15 0.01350554 -0.46195485 0.00000000 0.00000000 0.76354146 16 0.00000000 0.00000000 -0.05280620 0.30901133 0.00000000 17 0.00000000 0.00000000 -0.30901133 -0.05280620 0.00000000 18 -0.97099788 6.96060329 0.00000000 0.00000000 -0.47171991 16 17 18 1 0.00000000 0.00000000 -4.42626593 2 0.00000000 0.00000000 7.99355680 3 0.00000000 0.00000000 -0.45083889 4 -1.06377141 0.10730599 0.00000000 5 0.10730599 1.06377141 0.00000000 6 0.00000000 0.00000000 -2.16128010 7 0.76393867 -0.07706091 0.00000000 8 -0.07706091 -0.76393867 0.00000000 9 0.00000000 0.00000000 2.16725341 10 0.00000000 0.00000000 4.42626593 11 0.00000000 0.00000000 -7.99355680 12 0.00000000 0.00000000 0.45083889 13 1.06377141 -0.10730599 0.00000000 14 -0.10730599 -1.06377141 0.00000000 15 0.00000000 0.00000000 -2.16128010 16 -0.76393867 0.07706091 0.00000000 17 0.07706091 0.76393867 0.00000000 18 0.00000000 0.00000000 2.16725341 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.38960488 2 -0.00217121 3 0.01620545 4 0.10658700 5 0.14303348 6 0.14303348 7 0.29378829 8 0.33802273 9 0.33802273 10 0.42707929 11 0.52213276 12 0.98113718 13 1.29350850 14 1.29350850 15 1.73940715 16 1.90789409 17 1.90789409 18 3.30040776 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.1153167436 au GIC Ensemble energy: -1.0991694389 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.0878933934 au Kinetic energy state 2: 0.3145569932 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.5835708733 au Potential energy state 2: -1.1278426625 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3059948074 au Hartree energy state 2: 0.3902958379 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5660796183 au Exchange energy state 2: 0.0104616741 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0927983924 au Correlation energy state 2: -0.0318113260 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0043371054 au c ensemble derivative state 1: -0.0002212746 au xc ensemble derivative state 1: 0.0041158308 au x ensemble derivative state 2: -0.1691471093 au c ensemble derivative state 2: 0.0086297096 au xc ensemble derivative state 2: -0.1605173997 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1301591382 au Individual energy state 2: 0.1094288313 au ------------------------------------------------- Excitation energy 1 -> 2: 1.2395879695 au x energy contribution : 0.5765412924 au c energy contribution : 0.0609870663 au xc energy contribution : 0.6375283587 au x ensemble derivative : -0.1734842146 au c ensemble derivative : 0.0088509842 au xc ensemble derivative : -0.1646332304 au ------------------------------------------------- Excitation energy 1 -> 2: 33.7309067442 eV x energy contribution : 15.6884876641 eV c energy contribution : 1.6595426035 eV xc energy contribution : 17.3480302677 eV x ensemble derivative : -4.7207459329 eV c ensemble derivative : 0.2408475483 eV xc ensemble derivative : -4.4798983846 eV ------------------------------------------------- Total CPU time for GOC-RKS = 7.891 seconds