****************************************** * 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 0.60000000 2 0.40000000 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 0.001328 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.024818 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.010 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 | 3.2542529578 | -0.5880379966 | -0.0907565811 | 0.084939 | 2.000006 | | 2 | -0.7736571661 | -0.3821508984 | -0.0764795807 | 0.048558 | 2.000000 | | 3 | -0.7831973287 | -0.4276912315 | -0.0812534710 | 0.001890 | 2.000001 | | 4 | -0.7834031580 | -0.4200732800 | -0.0803064017 | 0.001531 | 2.000001 | | 5 | -0.7834223622 | -0.4219128754 | -0.0805086115 | 0.000075 | 2.000001 | | 6 | -0.7834224326 | -0.4220184372 | -0.0805199120 | 0.000004 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9299342879 au Kinetic energy: 0.9948805029 au Potential energy: -2.9248147908 au ------------------------------------------------- Two-electron energy: 0.4322261410 au Coulomb energy: 0.9347644902 au Exchange energy: -0.4220184372 au Correlation energy: -0.0805199120 au ------------------------------------------------- Electronic energy: -1.4977081469 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.7834224326 au ------------------------------------------------- KS HOMO energy: -15.059276 eV KS LUMO energy: -1.768669 eV KS HOMO-LUMO gap: 13.290606 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.76580983 -0.42099692 0.23639080 0.40914792 0.00000000 2 -0.12279101 -0.72869788 0.16026618 5.04442136 0.00000000 3 -0.00476694 -2.05391279 -0.60496404 -4.77820490 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03071328 5 0.00000000 0.00000000 0.00000000 0.00000000 0.02401023 6 -0.02931153 0.03616298 0.01715627 -0.04812383 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.39282133 8 0.00000000 0.00000000 0.00000000 0.00000000 0.30708963 9 0.00937076 0.07543549 0.05134137 0.88214554 0.00000000 10 -0.76581283 0.42099379 0.23639534 -0.40914632 0.00000000 11 -0.12278788 0.72869858 0.16028284 -5.04442252 0.00000000 12 -0.00476704 2.05391563 -0.60495608 4.77820498 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.03071356 14 0.00000000 0.00000000 0.00000000 0.00000000 0.02401045 15 0.02931128 0.03616351 -0.01715577 -0.04812427 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.39282609 17 0.00000000 0.00000000 0.00000000 0.00000000 0.30709335 18 -0.00937213 0.07543954 -0.05134378 0.88214328 0.00000000 6 7 8 9 10 1 0.00000000 0.38963356 0.00000000 0.00000000 0.61018591 2 0.00000000 -0.92859180 0.00000000 0.00000000 -28.98399177 3 0.00000000 0.49722535 0.00000000 0.00000000 3.14053267 4 -0.02401023 0.00000000 -0.00665482 0.00032092 0.00000000 5 -0.03071328 0.00000000 0.00032092 0.00665482 0.00000000 6 0.00000000 0.01887937 0.00000000 0.00000000 0.01023329 7 -0.30708963 0.00000000 1.97096322 -0.09504670 0.00000000 8 -0.39282133 0.00000000 -0.09504670 -1.97096322 0.00000000 9 0.00000000 1.15807385 0.00000000 0.00000000 -7.21030855 10 0.00000000 0.38963869 0.00000000 0.00000000 -0.61019046 11 0.00000000 -0.92855537 0.00000000 0.00000000 28.98399412 12 0.00000000 0.49722192 0.00000000 0.00000000 -3.14053355 13 -0.02401045 0.00000000 0.00665487 -0.00032092 0.00000000 14 -0.03071356 0.00000000 -0.00032092 -0.00665487 0.00000000 15 0.00000000 -0.01887888 0.00000000 0.00000000 0.01023280 16 -0.30709335 0.00000000 -1.97096159 0.09504662 0.00000000 17 -0.39282609 0.00000000 0.09504662 1.97096159 0.00000000 18 0.00000000 -1.15808268 0.00000000 0.00000000 -7.21031266 11 12 13 14 15 1 -1.30395765 1.59930103 0.00000000 0.00000000 0.71899479 2 0.59906193 26.24474477 0.00000000 0.00000000 -0.42984107 3 -0.20665572 -0.81197882 0.00000000 0.00000000 0.15183151 4 0.00000000 0.00000000 -0.21254535 -0.63387342 0.00000000 5 0.00000000 0.00000000 0.63387342 -0.21254535 0.00000000 6 -0.01802195 -0.42360283 0.00000000 0.00000000 -0.76282807 7 0.00000000 0.00000000 0.10479806 0.31253897 0.00000000 8 0.00000000 0.00000000 -0.31253897 0.10479806 0.00000000 9 1.04565917 7.39841849 0.00000000 0.00000000 0.48428993 10 -1.30395648 -1.59929956 0.00000000 0.00000000 0.71898846 11 0.59893185 -26.24474602 0.00000000 0.00000000 -0.42984150 12 -0.20664251 0.81197922 0.00000000 0.00000000 0.15183102 13 0.00000000 0.00000000 -0.21254605 -0.63387553 0.00000000 14 0.00000000 0.00000000 0.63387553 -0.21254605 0.00000000 15 0.01802167 -0.42360364 0.00000000 0.00000000 0.76282961 16 0.00000000 0.00000000 0.10479865 0.31254075 0.00000000 17 0.00000000 0.00000000 -0.31254075 0.10479865 0.00000000 18 -1.04562588 7.39841815 0.00000000 0.00000000 -0.48428943 16 17 18 1 0.00000000 0.00000000 -4.39365399 2 0.00000000 0.00000000 8.32537569 3 0.00000000 0.00000000 -0.46100163 4 -1.06795336 0.05353168 0.00000000 5 0.05353168 1.06795336 0.00000000 6 0.00000000 0.00000000 -2.16914253 7 0.78699827 -0.03944867 0.00000000 8 -0.03944867 -0.78699827 0.00000000 9 0.00000000 0.00000000 2.26219612 10 0.00000000 0.00000000 4.39365450 11 0.00000000 0.00000000 -8.32537594 12 0.00000000 0.00000000 0.46100171 13 1.06795196 -0.05353161 0.00000000 14 -0.05353161 -1.06795196 0.00000000 15 0.00000000 0.00000000 -2.16914183 16 -0.78699776 0.03944864 0.00000000 17 0.03944864 0.78699776 0.00000000 18 0.00000000 0.00000000 2.26219581 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.55341818 2 -0.06499740 3 -0.02313463 4 0.04884840 5 0.07278562 6 0.07278562 7 0.22670516 8 0.27537710 9 0.27537710 10 0.35742376 11 0.43554456 12 0.86675105 13 1.14957199 14 1.14957199 15 1.59569835 16 1.77504601 17 1.77504601 18 3.14868665 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.7834224326 au GIC Ensemble energy: -0.6568317657 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2475500434 au Kinetic energy state 2: 0.6158761921 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7850018698 au Potential energy state 2: -1.6345341725 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4061152479 au Hartree energy state 2: 0.5442150210 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5776401310 au Exchange energy state 2: -0.1885858965 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0950849516 au Correlation energy state 2: -0.0586723525 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: -1.0897759467 au Individual energy state 2: -0.0074154941 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0823604526 au x energy contribution : 0.3890542344 au c energy contribution : 0.0364125991 au xc energy contribution : 0.4254668335 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 29.4525280892 eV x energy contribution : 10.5867049562 eV c energy contribution : 0.9908372902 eV xc energy contribution : 11.5775422464 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 = 4.755 seconds