****************************************** * 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 0.82500000 2 0.17500000 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 0.036330 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 1.538789 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.524 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 | 14.7968156359 | -0.8843439043 | -0.0956872651 | 0.240439 | 2.000013 | | 2 | -0.9929720855 | -0.4592621997 | -0.0709952301 | 0.075568 | 2.000000 | | 3 | -1.0113843627 | -0.5103233616 | -0.0754690203 | 0.014274 | 2.000000 | | 4 | -1.0119968627 | -0.5194527997 | -0.0762569681 | 0.000459 | 2.000000 | | 5 | -1.0119986312 | -0.5199702883 | -0.0763102004 | 0.000105 | 2.000000 | | 6 | -1.0119986548 | -0.5199391737 | -0.0763083541 | 0.000025 | 2.000000 | | 7 | -1.0119986580 | -0.5199250909 | -0.0763074129 | 0.000007 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.2408516782 au Kinetic energy: 1.0707184735 au Potential energy: -3.3115701517 au ------------------------------------------------- Two-electron energy: 0.5145673060 au Coulomb energy: 1.1107998098 au Exchange energy: -0.5199250909 au Correlation energy: -0.0763074129 au ------------------------------------------------- Electronic energy: -1.7262843723 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0119986580 au ------------------------------------------------- KS HOMO energy: -12.965003 eV KS LUMO energy: -1.054683 eV KS HOMO-LUMO gap: 11.910319 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.85836931 0.30152622 -0.15817447 -0.26271210 0.00000000 2 0.28636182 0.17328489 -0.02802443 0.56588008 0.00000000 3 0.10573932 -1.60673690 -0.38830639 4.16683787 0.00000000 4 0.00142500 2.67477105 0.64707856 5.22132642 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01944429 7 0.01284347 -0.00945633 -0.00559513 0.01101245 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02023980 10 0.01763200 -0.05760801 -0.01253972 0.27190478 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.49752301 13 0.00150907 -0.56162603 -0.12900679 1.62086318 0.00000000 14 0.00021108 0.00070928 0.00904673 0.00814916 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00021107 0.00070926 0.00904671 0.00814917 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00259316 19 0.00194686 -0.00216048 0.00917194 0.02064241 0.00000000 20 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0.00000000 41 0.00000002 -1.29120731 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77460656 -0.45885528 -0.83852698 43 -1.29120728 -0.00000002 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.64039276 1.24601189 -3.60407121 45 0.00000000 0.00000000 -3.25319525 -0.17954518 -1.00638055 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.00000000 0.31704975 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.25319530 -0.17954518 -1.00638056 49 0.31704976 0.00000000 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35430946 0.11708195 -1.84968989 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.47645506 2 -0.03875890 3 -0.01581742 4 0.04946159 5 0.06458569 6 0.06458604 7 0.15581624 8 0.19138778 9 0.19138793 10 0.21467584 11 0.26655477 12 0.37984126 13 0.58243043 14 0.58243044 15 0.62782024 16 0.64836480 17 0.64836497 18 0.69667982 19 0.69668008 20 0.77384960 21 0.83891834 22 0.86407439 23 0.86407442 24 0.87399052 25 0.87399088 26 1.03406903 27 1.51568271 28 1.64296000 29 1.64296018 30 2.03663005 31 2.52259636 32 2.68558772 33 3.12748916 34 3.12748922 35 3.16514714 36 3.16514832 37 3.79764669 38 3.96513229 39 3.96513438 40 3.97324147 41 3.97324152 42 4.06364064 43 4.06364078 44 4.70180369 45 5.08513402 46 5.27416886 47 5.27416889 48 5.28935363 49 5.51587210 50 9.42222632 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0119986580 au GIC Ensemble energy: -0.9222247592 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2088783997 au Kinetic energy state 2: 0.4193931069 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7348107184 au Potential energy state 2: -1.3162931945 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3621111072 au Hartree energy state 2: 0.4394334553 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6129762751 au Exchange energy state 2: -0.0812552228 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0836564157 au Correlation energy state 2: -0.0420553115 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0273240394 au c ensemble derivative state 1: -0.0013584575 au xc ensemble derivative state 1: 0.0259655820 au x ensemble derivative state 2: -0.1288133287 au c ensemble derivative state 2: 0.0064041567 au xc ensemble derivative state 2: -0.1224091721 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1202026060 au Individual energy state 2: 0.0110993756 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1313019816 au x energy contribution : 0.5317210523 au c energy contribution : 0.0416011042 au xc energy contribution : 0.5733221565 au x ensemble derivative : -0.1561373681 au c ensemble derivative : 0.0077626141 au xc ensemble derivative : -0.1483747540 au ------------------------------------------------- Excitation energy 1 -> 2: 30.7842949265 eV x energy contribution : 14.4688668089 eV c energy contribution : 1.1320237045 eV xc energy contribution : 15.6008905134 eV x ensemble derivative : -4.2487141966 eV c ensemble derivative : 0.2112314896 eV xc ensemble derivative : -4.0374827070 eV ------------------------------------------------- Total CPU time for GOC-RKS = 109.050 seconds