****************************************** * 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 0.72500000 2 0.27500000 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 0.014767 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.972010 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.504 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: 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 | 15.1540990248 | -0.7006961658 | -0.1012730633 | 0.097556 | 2.000014 | | 2 | -0.8950251991 | -0.4127416002 | -0.0782120675 | 0.047397 | 2.000000 | | 3 | -0.9046731057 | -0.4416958695 | -0.0815118229 | 0.016353 | 2.000000 | | 4 | -0.9061204029 | -0.4570980544 | -0.0833689735 | 0.000436 | 2.000000 | | 5 | -0.9061220699 | -0.4569969198 | -0.0833717760 | 0.000062 | 2.000000 | | 6 | -0.9061220844 | -0.4570410743 | -0.0833766422 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.0989414145 au Kinetic energy: 1.0364788442 au Potential energy: -3.1354202587 au ------------------------------------------------- Two-electron energy: 0.4785336159 au Coulomb energy: 1.0189513324 au Exchange energy: -0.4570410743 au Correlation energy: -0.0833766422 au ------------------------------------------------- Electronic energy: -1.6204077986 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9061220844 au ------------------------------------------------- KS HOMO energy: -13.862359 eV KS LUMO energy: -1.379500 eV KS HOMO-LUMO gap: 12.482859 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.87328727 0.33676559 0.17402530 0.26414806 0.00000000 2 0.28817476 0.16623515 0.03947144 -0.48698721 0.00000000 3 0.09912489 -1.51407468 0.32580431 -3.47248001 0.00000000 4 0.00050980 2.26745747 -0.62599669 -5.33801250 0.00000000 5 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0.00000000 41 -1.29297461 0.07300650 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77532700 -0.46910982 -0.84101894 43 -0.07300650 -1.29297463 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.63257819 1.24070889 -3.60721400 45 0.00000000 0.00000000 -3.26294040 -0.18721177 -1.01077700 46 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 47 0.31509364 -0.01779144 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.26294033 -0.18721177 -1.01077700 49 0.01779144 0.31509362 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35357852 0.11523762 -1.85375617 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.50943229 2 -0.05069568 3 -0.02192697 4 0.04162572 5 0.05182084 6 0.05182117 7 0.14614232 8 0.18133691 9 0.18133712 10 0.20618558 11 0.25657162 12 0.36850493 13 0.56801151 14 0.56801162 15 0.61314051 16 0.62636466 17 0.62636491 18 0.68257776 19 0.68257801 20 0.75917868 21 0.82336662 22 0.84962950 23 0.84962976 24 0.86020084 25 0.86020113 26 1.01887778 27 1.49513694 28 1.62271011 29 1.62271041 30 2.01850609 31 2.49917159 32 2.66245310 33 3.09128783 34 3.09128803 35 3.13489014 36 3.13489125 37 3.76753536 38 3.93732544 39 3.93732738 40 3.94593841 41 3.94593859 42 4.03863111 43 4.03863135 44 4.67586015 45 5.05866792 46 5.24192738 47 5.24192770 48 5.26081354 49 5.48445776 50 9.39226341 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9061220844 au GIC Ensemble energy: -0.7900402596 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2408199520 au Kinetic energy state 2: 0.4977613780 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7745504893 au Potential energy state 2: -1.4504405598 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3820008090 au Hartree energy state 2: 0.4839366204 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5816691848 au Exchange energy state 2: -0.1284760557 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0952822222 au Correlation energy state 2: -0.0519892038 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: -1.1143954211 au Individual energy state 2: 0.0650778933 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1794733144 au x energy contribution : 0.4531931292 au c energy contribution : 0.0432930184 au xc energy contribution : 0.4964861476 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 32.0951036574 eV x energy contribution : 12.3320131798 eV c energy contribution : 1.1780630355 eV xc energy contribution : 13.5100762153 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 = 37.394 seconds