****************************************** * 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 0.92500000 2 0.07500000 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 0.019177 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.983857 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.481 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: RMFL20 * ******************************************************************* ------------------------------------------------------------------------------------------ | # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl | ------------------------------------------------------------------------------------------ | 1 | 16.6513046634 | -0.7939001645 | -0.0988147560 | 0.051655 | 2.000018 | | 2 | -1.0844300179 | -0.5285878317 | -0.0845327382 | 0.026049 | 2.000000 | | 3 | -1.0857166071 | -0.5360879749 | -0.0852109405 | 0.014691 | 2.000000 | | 4 | -1.0860926465 | -0.5392598137 | -0.0855629832 | 0.002286 | 2.000000 | | 5 | -1.0861054209 | -0.5406880680 | -0.0856909738 | 0.000026 | 2.000000 | | 6 | -1.0861054283 | -0.5406865553 | -0.0856917866 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.3827267592 au Kinetic energy: 1.0888903447 au Potential energy: -3.4716171039 au ------------------------------------------------- Two-electron energy: 0.5823356166 au Coulomb energy: 1.2087139584 au Exchange energy: -0.5406865553 au Correlation energy: -0.0856917866 au ------------------------------------------------- Electronic energy: -1.8003911426 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0861054283 au ------------------------------------------------- KS HOMO energy: -11.495419 eV KS LUMO energy: -0.509229 eV KS HOMO-LUMO gap: 10.986190 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.82955846 -0.25081842 0.13932237 0.25040691 0.00000000 2 -0.28147205 -0.20658298 0.02336512 -0.71332364 0.00000000 3 -0.11823768 1.00330335 0.48065442 -5.39579583 0.00000000 4 -0.00339438 -3.28153967 -0.67741078 -4.98981286 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41 0.07213219 1.28297645 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77308388 -0.43858416 -0.83417641 43 -1.28297649 0.07213219 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.65304786 1.25690331 -3.59873347 45 0.00000000 0.00000000 -3.23565431 -0.16463925 -0.99873485 46 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000 47 -0.01793116 -0.31893195 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.23565440 -0.16463926 -0.99873485 49 0.31893196 -0.01793116 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35436004 0.12179671 -1.84306133 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.42244886 2 -0.01871383 3 -0.00352081 4 0.06731391 5 0.08399648 6 0.08399672 7 0.17482599 8 0.20912772 9 0.20912784 10 0.22961111 11 0.28842087 12 0.40053025 13 0.60432377 14 0.60432378 15 0.65408358 16 0.68407246 17 0.68407284 18 0.71973981 19 0.71973990 20 0.79804217 21 0.86750223 22 0.88541556 23 0.88541566 24 0.89620280 25 0.89620290 26 1.05938138 27 1.55156945 28 1.67659532 29 1.67659561 30 2.06823186 31 2.56182888 32 2.72555497 33 3.18599900 34 3.18599943 35 3.21424513 36 3.21424632 37 3.84920643 38 4.01115669 39 4.01115883 40 4.02028436 41 4.02028464 42 4.10688698 43 4.10688724 44 4.74730374 45 5.12930415 46 5.32790359 47 5.32790417 48 5.33738432 49 5.57008082 50 9.47565050 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0861054283 au GIC Ensemble energy: -1.0391430095 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1513850251 au Kinetic energy state 2: 0.3181226205 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6614846528 au Potential energy state 2: -1.1299173343 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3264886088 au Hartree energy state 2: 0.3826106141 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5837161235 au Exchange energy state 2: -0.0099885473 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0898217544 au Correlation energy state 2: -0.0350406104 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0125549487 au c ensemble derivative state 1: -0.0006299979 au xc ensemble derivative state 1: 0.0119249508 au x ensemble derivative state 2: -0.1548443673 au c ensemble derivative state 2: 0.0077699737 au xc ensemble derivative state 2: -0.1470743936 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1309382317 au Individual energy state 2: 0.0929980633 au ------------------------------------------------- Excitation energy 1 -> 2: 1.2239362949 au x energy contribution : 0.5737275762 au c energy contribution : 0.0547811440 au xc energy contribution : 0.6285087202 au x ensemble derivative : -0.1673993160 au c ensemble derivative : 0.0083999716 au xc ensemble derivative : -0.1589993444 au ------------------------------------------------- Excitation energy 1 -> 2: 33.3050029853 eV x energy contribution : 15.6119225459 eV c energy contribution : 1.4906708552 eV xc energy contribution : 17.1025934010 eV x ensemble derivative : -4.5551674071 eV c ensemble derivative : 0.2285748691 eV xc ensemble derivative : -4.3265925380 eV ------------------------------------------------- Total CPU time for GOC-RKS = 74.324 seconds