****************************************** * 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 0.62500000 2 0.37500000 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 0.037096 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 1.626735 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.615 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 | 14.2762841869 | -0.7811387388 | -0.0743950261 | 0.137977 | 2.000011 | | 2 | -0.8193394652 | -0.4157056441 | -0.0560877798 | 0.055721 | 2.000000 | | 3 | -0.8417317289 | -0.4739726380 | -0.0602345793 | 0.014123 | 2.000000 | | 4 | -0.8430869457 | -0.4906156472 | -0.0614235339 | 0.000570 | 2.000000 | | 5 | -0.8430910549 | -0.4915932593 | -0.0614985013 | 0.000094 | 2.000000 | | 6 | -0.8430911053 | -0.4915182637 | -0.0614941225 | 0.000018 | 2.000000 | | 7 | -0.8430911076 | -0.4914990457 | -0.0614929518 | 0.000003 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9789138834 au Kinetic energy: 1.0573910023 au Potential energy: -3.0363048857 au ------------------------------------------------- Two-electron energy: 0.4215370616 au Coulomb energy: 0.9745290590 au Exchange energy: -0.4914990457 au Correlation energy: -0.0614929518 au ------------------------------------------------- Electronic energy: -1.5573768219 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8430911076 au ------------------------------------------------- KS HOMO energy: -15.316655 eV KS LUMO energy: -1.862294 eV KS HOMO-LUMO gap: 13.454360 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.90943181 -0.40658529 0.19557307 -0.26838997 0.00000000 2 -0.29057935 -0.19168136 0.05263266 0.37019332 0.00000000 3 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0.83396544 24 0.84482784 25 0.84482803 26 0.99990400 27 1.46549060 28 1.59560685 29 1.59560704 30 1.99292842 31 2.46396472 32 2.62568611 33 3.03537959 34 3.03537976 35 3.09104341 36 3.09104488 37 3.71771431 38 3.89610555 39 3.89610763 40 3.90261933 41 3.90261951 42 3.99887917 43 3.99887935 44 4.63339134 45 5.01902572 46 5.19058895 47 5.19058911 48 5.21544094 49 5.43166221 50 9.33870002 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8430911076 au GIC Ensemble energy: -0.7200775117 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3062333880 au Kinetic energy state 2: 0.6426536927 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8523366746 au Potential energy state 2: -1.6762519042 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4196533049 au Hartree energy state 2: 0.5610561217 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6575517186 au Exchange energy state 2: -0.2147445907 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0704457883 au Correlation energy state 2: -0.0469361079 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0522142409 au c ensemble derivative state 1: -0.0026424912 au xc ensemble derivative state 1: 0.0495717497 au x ensemble derivative state 2: -0.0870237349 au c ensemble derivative state 2: 0.0044041520 au xc ensemble derivative state 2: -0.0826195829 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0905900246 au Individual energy state 2: -0.1025566571 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9880333675 au x energy contribution : 0.4428071279 au c energy contribution : 0.0235096804 au xc energy contribution : 0.4663168082 au x ensemble derivative : -0.1392379758 au c ensemble derivative : 0.0070466432 au xc ensemble derivative : -0.1321913326 au ------------------------------------------------- Excitation energy 1 -> 2: 26.8857573632 eV x energy contribution : 12.0493956891 eV c energy contribution : 0.6397309876 eV xc energy contribution : 12.6891266767 eV x ensemble derivative : -3.7888583075 eV c ensemble derivative : 0.1917489271 eV xc ensemble derivative : -3.5971093805 eV ------------------------------------------------- Total CPU time for GOC-RKS = 118.874 seconds