****************************************** * 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 0.65000000 2 0.35000000 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 0.015929 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.873495 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.433 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 | 14.4664274438 | -0.7831803150 | -0.0764180179 | 0.128946 | 2.000011 | | 2 | -0.8446649455 | -0.4240187505 | -0.0579791597 | 0.055357 | 2.000000 | | 3 | -0.8638748205 | -0.4748445847 | -0.0617063519 | 0.015942 | 2.000000 | | 4 | -0.8655308538 | -0.4936882125 | -0.0631029206 | 0.000455 | 2.000000 | | 5 | -0.8655332157 | -0.4942817343 | -0.0631551991 | 0.000106 | 2.000000 | | 6 | -0.8655332685 | -0.4942116725 | -0.0631507527 | 0.000015 | 2.000000 | | 7 | -0.8655332702 | -0.4941946627 | -0.0631496677 | 0.000003 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.0107705467 au Kinetic energy: 1.0574155633 au Potential energy: -3.0681861101 au ------------------------------------------------- Two-electron energy: 0.4309515623 au Coulomb energy: 0.9882958927 au Exchange energy: -0.4941946627 au Correlation energy: -0.0631496677 au ------------------------------------------------- Electronic energy: -1.5798189844 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8655332702 au ------------------------------------------------- KS HOMO energy: -15.054840 eV KS LUMO energy: -1.771059 eV KS HOMO-LUMO gap: 13.283781 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.90345045 -0.39416896 -0.19130137 -0.26827778 0.00000000 2 -0.29025818 -0.18619739 -0.04947883 0.38891551 0.00000000 3 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0.80569294 22 0.83705658 23 0.83705743 24 0.84763897 25 0.84763906 26 1.00336857 27 1.47066328 28 1.60053682 29 1.60053692 30 1.99739456 31 2.47025162 32 2.63215838 33 3.04547574 34 3.04547584 35 3.09901654 36 3.09901793 37 3.72646987 38 3.90357738 39 3.90357947 40 3.91026707 41 3.91026717 42 4.00592748 43 4.00592757 44 4.64077185 45 5.02611522 46 5.19974607 47 5.19974616 48 5.22353064 49 5.44087989 50 9.34789374 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8655332702 au GIC Ensemble energy: -0.7438975970 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2951473193 au Kinetic energy state 2: 0.6159137308 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8393490087 au Potential energy state 2: -1.6360264411 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4132750530 au Hartree energy state 2: 0.5469540225 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6530268974 au Exchange energy state 2: -0.1992205126 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0721401150 au Correlation energy state 2: -0.0468277698 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0493500810 au c ensemble derivative state 1: -0.0024879819 au xc ensemble derivative state 1: 0.0468620990 au x ensemble derivative state 2: -0.0916501504 au c ensemble derivative state 2: 0.0046205379 au xc ensemble derivative state 2: -0.0870296125 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0949458355 au Individual energy state 2: -0.0919508684 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0029949670 au x energy contribution : 0.4538063848 au c energy contribution : 0.0253123451 au xc energy contribution : 0.4791187299 au x ensemble derivative : -0.1410002314 au c ensemble derivative : 0.0071085198 au xc ensemble derivative : -0.1338917116 au ------------------------------------------------- Excitation energy 1 -> 2: 27.2928832237 eV x energy contribution : 12.3487007148 eV c energy contribution : 0.6887839947 eV xc energy contribution : 13.0374847095 eV x ensemble derivative : -3.8368117243 eV c ensemble derivative : 0.1934326763 eV xc ensemble derivative : -3.6433790480 eV ------------------------------------------------- Total CPU time for GOC-RKS = 121.176 seconds