****************************************** * 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 9 ------------------ s-type shell with K = 3 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0252600000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1020000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2470000000 1.0000000000 ------------------ Atom n. 2 number of shells 9 ------------------ s-type shell with K = 3 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0252600000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1020000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2470000000 1.0000000000 ------------------ Number of shells 18 ------------------ ------------------ Number of basis functions 50 ------------------ ---------------------------------------------------------- Number of states in ensemble = 2 ---------------------------------------------------------- ---------------------------------------------------------- Ensemble weights ---------------------------------------------------------- 1 1 0.75000000 2 0.25000000 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 ----------------------------------------------------------------------- 1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03 5.09500000e+00 4.53080000e-02 1.15900000e+00 2.02822000e-01 3.25800000e-01 1.00000000e+00 1.02700000e-01 1.00000000e+00 2.52600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03 5.09500000e+00 4.53080000e-02 1.15900000e+00 2.02822000e-01 3.25800000e-01 1.00000000e+00 1.02700000e-01 1.00000000e+00 2.52600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 171 significant shell pairs computed in 0.015320 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.912577 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.398 seconds Lowdin orthogonalization ---------------------------------------------------------- Quadrature grid: SG-1 ---------------------------------------------------------- Radial precision = 0.1E-06 Number of radial points = 86 Number of angular points = 194 Total number of points = 16684 ************************************************ * 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: RVWN5 * ******************************************************************* ------------------------------------------------------------------------------------------ | # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl | ------------------------------------------------------------------------------------------ | 1 | 15.2874427894 | -0.7644145396 | -0.1015781309 | 0.088436 | 2.000014 | | 2 | -0.9581110064 | -0.4696662991 | -0.0805941065 | 0.041634 | 2.000000 | | 3 | -0.9650709802 | -0.4973265652 | -0.0834813357 | 0.014168 | 2.000000 | | 4 | -0.9660143245 | -0.5095060780 | -0.0848466153 | 0.000618 | 2.000000 | | 5 | -0.9660174001 | -0.5100359133 | -0.0849144189 | 0.000023 | 2.000000 | | 6 | -0.9660174074 | -0.5100484608 | -0.0849164869 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.1441405719 au Kinetic energy: 1.0702146487 au Potential energy: -3.2143552207 au ------------------------------------------------- Two-electron energy: 0.4638374503 au Coulomb energy: 1.0588023980 au Exchange energy: -0.5100484608 au Correlation energy: -0.0849164869 au ------------------------------------------------- Electronic energy: -1.6803031216 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9660174074 au ------------------------------------------------- KS HOMO energy: -14.101097 eV KS LUMO energy: -1.475551 eV KS HOMO-LUMO gap: 12.625546 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.88067835 -0.35053723 0.17655750 -0.26542104 0.00000000 2 0.28909113 -0.17201828 0.03801272 0.45392540 0.00000000 3 0.09698390 1.74946173 0.31414495 3.13747424 0.00000000 4 0.00023775 -2.14623148 -0.62033517 5.35924051 0.00000000 5 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-0.00000000 41 0.07287287 -1.29382712 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77582887 -0.47602326 -0.84197909 43 -1.29382712 -0.07287287 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.62978920 1.23632709 -3.60820897 45 0.00000000 0.00000000 -3.26767478 -0.19233252 -1.01251427 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.01773100 0.31480648 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.26767480 -0.19233253 -1.01251427 49 0.31480648 0.01773100 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35394800 0.11269437 -1.85517067 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.51820575 2 -0.05422550 3 -0.02252166 4 0.03950624 5 0.05056299 6 0.05056305 7 0.14414125 8 0.18031879 9 0.18031880 10 0.20533583 11 0.25305006 12 0.36681862 13 0.56639124 14 0.56639135 15 0.60889828 16 0.62233536 17 0.62233542 18 0.67967880 19 0.67967882 20 0.75668933 21 0.81834340 22 0.84778608 23 0.84778627 24 0.85738146 25 0.85738149 26 1.01587564 27 1.48906714 28 1.61801086 29 1.61801091 30 2.01289614 31 2.49333539 32 2.65551553 33 3.08314701 34 3.08314709 35 3.12827462 36 3.12827588 37 3.75828199 38 3.93036666 39 3.93036884 40 3.93757522 41 3.93757527 42 4.03078701 43 4.03078707 44 4.66711347 45 5.05208894 46 5.23311935 47 5.23311945 48 5.25294896 49 5.47440579 50 9.38117060 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9660174074 au GIC Ensemble energy: -0.8591194848 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2521824161 au Kinetic energy state 2: 0.5243113466 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7880657809 au Potential energy state 2: -1.4932235400 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3881223246 au Hartree energy state 2: 0.4984343196 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6331661855 au Exchange energy state 2: -0.1406952932 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0957304052 au Correlation energy state 2: -0.0524747367 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0374493616 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0374493616 au x ensemble derivative state 2: -0.1123480847 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.1123480847 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1249225550 au Individual energy state 2: -0.0617102741 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0632122809 au x energy contribution : 0.4924708923 au c energy contribution : 0.0432556685 au xc energy contribution : 0.5357265609 au x ensemble derivative : -0.1497974463 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1497974463 au ------------------------------------------------- Excitation energy 1 -> 2: 28.9314797981 eV x energy contribution : 13.4008155551 eV c energy contribution : 1.1770466937 eV xc energy contribution : 14.5778622488 eV x ensemble derivative : -4.0761961352 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -4.0761961352 eV ------------------------------------------------- Total CPU time for GOC-RKS = 37.853 seconds