****************************************** * 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 0.55000000 2 0.45000000 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 0.001379 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.019315 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.014 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 | 3.0293576873 | -0.5557161192 | -0.0885807541 | 0.103607 | 2.000006 | | 2 | -0.7265495241 | -0.3759587708 | -0.0760508359 | 0.041224 | 2.000000 | | 3 | -0.7336164639 | -0.4195737635 | -0.0806705108 | 0.004227 | 2.000001 | | 4 | -0.7339915711 | -0.4085008948 | -0.0793629266 | 0.001702 | 2.000001 | | 5 | -0.7340188018 | -0.4107431649 | -0.0796115627 | 0.000073 | 2.000001 | | 6 | -0.7340188645 | -0.4108439250 | -0.0796223062 | 0.000004 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8653629239 au Kinetic energy: 0.9925643321 au Potential energy: -2.8579272560 au ------------------------------------------------- Two-electron energy: 0.4170583451 au Coulomb energy: 0.9075245763 au Exchange energy: -0.4108439250 au Correlation energy: -0.0796223062 au ------------------------------------------------- Electronic energy: -1.4483045787 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.7340188645 au ------------------------------------------------- KS HOMO energy: -15.506779 eV KS LUMO energy: -1.913944 eV KS HOMO-LUMO gap: 13.592835 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.77297008 0.44567735 0.24146171 0.40754081 0.00000000 2 -0.11791633 0.81904916 0.14962239 4.83326951 0.00000000 3 -0.00442985 1.90123734 -0.60007494 -4.82019331 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 0.02440731 5 0.00000000 0.00000000 0.00000000 0.00000000 0.03341377 6 -0.03061460 -0.03811661 0.01774162 -0.04722615 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.29341261 8 0.00000000 0.00000000 0.00000000 0.00000000 0.40168384 9 0.00944322 -0.06312467 0.05530897 0.84183607 0.00000000 10 -0.77296666 -0.44568158 0.24145359 -0.40754387 0.00000000 11 -0.11791772 -0.81904924 0.14961034 -4.83326803 0.00000000 12 -0.00442985 -1.90123194 -0.60007614 4.82019479 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.02440710 14 0.00000000 0.00000000 0.00000000 0.00000000 0.03341348 15 0.03061490 -0.03811592 -0.01774231 -0.04722560 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.29340771 17 0.00000000 0.00000000 0.00000000 0.00000000 0.40167714 18 -0.00944226 -0.06312060 -0.05531021 0.84183903 0.00000000 6 7 8 9 10 1 0.00000000 0.39431287 0.00000000 0.00000000 -0.61932566 2 0.00000000 -0.93450347 0.00000000 0.00000000 28.82644561 3 0.00000000 0.50349266 0.00000000 0.00000000 -3.16862669 4 0.03341377 0.00000000 -0.00526533 0.00007965 0.00000000 5 -0.02440731 0.00000000 0.00007965 0.00526533 0.00000000 6 0.00000000 0.02054661 0.00000000 0.00000000 -0.00869503 7 0.40168384 0.00000000 1.97199517 -0.02982972 0.00000000 8 -0.29341261 0.00000000 -0.02982972 -1.97199517 0.00000000 9 0.00000000 1.14735538 0.00000000 0.00000000 7.15924745 10 0.00000000 0.39430716 0.00000000 0.00000000 0.61931901 11 0.00000000 -0.93454634 0.00000000 0.00000000 -28.82644213 12 0.00000000 0.50350039 0.00000000 0.00000000 3.16862505 13 0.03341348 0.00000000 0.00526516 -0.00007964 0.00000000 14 -0.02440710 0.00000000 -0.00007964 -0.00526516 0.00000000 15 0.00000000 -0.02054714 0.00000000 0.00000000 -0.00869559 16 0.40167714 0.00000000 -1.97199734 0.02982975 0.00000000 17 -0.29340771 0.00000000 0.02982975 1.97199734 0.00000000 18 0.00000000 -1.14734504 0.00000000 0.00000000 7.15924145 11 12 13 14 15 1 -1.29560848 1.60065877 0.00000000 0.00000000 0.72218187 2 0.59162719 26.44146632 0.00000000 0.00000000 -0.43222208 3 -0.20499400 -0.82567141 0.00000000 0.00000000 0.15277931 4 0.00000000 0.00000000 -0.14671885 -0.65211613 0.00000000 5 0.00000000 0.00000000 -0.65211613 0.14671885 0.00000000 6 -0.01826349 -0.41887766 0.00000000 0.00000000 -0.76271625 7 0.00000000 0.00000000 0.07274869 0.32334354 0.00000000 8 0.00000000 0.00000000 0.32334354 -0.07274869 0.00000000 9 1.05633391 7.44903010 0.00000000 0.00000000 0.48612945 10 -1.29561047 -1.60066046 0.00000000 0.00000000 0.72218897 11 0.59181280 -26.44146487 0.00000000 0.00000000 -0.43222234 12 -0.20501418 0.82567081 0.00000000 0.00000000 0.15278006 13 0.00000000 0.00000000 -0.14671828 -0.65211363 0.00000000 14 0.00000000 0.00000000 -0.65211363 0.14671828 0.00000000 15 0.01826387 -0.41887676 0.00000000 0.00000000 0.76271452 16 0.00000000 0.00000000 0.07274826 0.32334166 0.00000000 17 0.00000000 0.00000000 0.32334166 -0.07274826 0.00000000 18 -1.05638103 7.44903034 0.00000000 0.00000000 -0.48612983 16 17 18 1 0.00000000 0.00000000 -4.38959422 2 0.00000000 0.00000000 8.36667729 3 0.00000000 0.00000000 -0.46227719 4 1.05638763 0.16567627 0.00000000 5 -0.16567627 1.05638763 0.00000000 6 0.00000000 0.00000000 -2.17005238 7 -0.78101581 -0.12248893 0.00000000 8 0.12248893 -0.78101581 0.00000000 9 0.00000000 0.00000000 2.27399752 10 0.00000000 0.00000000 4.38959363 11 0.00000000 0.00000000 -8.36667700 12 0.00000000 0.00000000 0.46227710 13 -1.05638923 -0.16567652 0.00000000 14 0.16567652 -1.05638923 0.00000000 15 0.00000000 0.00000000 -2.17005317 16 0.78101642 0.12248902 0.00000000 17 -0.12248902 0.78101642 0.00000000 18 0.00000000 0.00000000 2.27399786 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.56986361 2 -0.07033613 3 -0.02497224 4 0.04612789 5 0.06697115 6 0.06697115 7 0.22258280 8 0.27100490 9 0.27100490 10 0.35235020 11 0.42859165 12 0.85736673 13 1.13612216 14 1.13612216 15 1.58236665 16 1.76277789 17 1.76277789 18 3.13413614 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.7340188645 au GIC Ensemble energy: -0.6074123487 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2644134999 au Kinetic energy state 2: 0.6603042381 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8049390704 au Potential energy state 2: -1.7004683717 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4163036495 au Hartree energy state 2: 0.5670312998 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5751946624 au Exchange energy state 2: -0.2099708016 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0948866256 au Correlation energy state 2: -0.0609659157 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: -1.0800174947 au Individual energy state 2: -0.0297838369 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0502336579 au x energy contribution : 0.3652238608 au c energy contribution : 0.0339207099 au xc energy contribution : 0.3991445707 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 28.5783134750 eV x energy contribution : 9.9382474605 eV c energy contribution : 0.9230295301 eV xc energy contribution : 10.8612769906 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 = 4.781 seconds