****************************************** * 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 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Atom n. 2 number of shells 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Number of shells 10 ------------------ ------------------ Number of basis functions 18 ------------------ ---------------------------------------------------------- Number of states in ensemble = 2 ---------------------------------------------------------- ---------------------------------------------------------- Ensemble weights ---------------------------------------------------------- 1 1 0.70000000 2 0.30000000 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 ----------------------------------------------------------------------- 1-3 S 0.0000 0.0000 0.0000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 4-9 P 0.0000 0.0000 0.0000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 10-12 S 0.0000 0.0000 1.4000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 13-18 P 0.0000 0.0000 1.4000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 55 significant shell pairs computed in 0.000739 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.016338 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.009 seconds Lowdin orthogonalization ---------------------------------------------------------- Quadrature grid: SG-1 ---------------------------------------------------------- Radial precision = 0.1E-06 Number of radial points = 74 Number of angular points = 194 Total number of points = 14356 ************************************************ * 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 | 3.6002138946 | -0.7214142758 | -0.0752283752 | 0.088125 | 2.000007 | | 2 | -0.8907190157 | -0.4450212281 | -0.0631795488 | 0.062713 | 2.000000 | | 3 | -0.9045610924 | -0.4923534198 | -0.0663074687 | 0.008182 | 2.000001 | | 4 | -0.9048563748 | -0.4969405686 | -0.0664966752 | 0.000471 | 2.000001 | | 5 | -0.9048583206 | -0.4976492734 | -0.0665445629 | 0.000093 | 2.000001 | | 6 | -0.9048583537 | -0.4975571540 | -0.0665379451 | 0.000005 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.0701173551 au Kinetic energy: 1.0289152209 au Potential energy: -3.0990325760 au ------------------------------------------------- Two-electron energy: 0.4509732871 au Coulomb energy: 1.0150683863 au Exchange energy: -0.4975571540 au Correlation energy: -0.0665379451 au ------------------------------------------------- Electronic energy: -1.6191440680 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9048583537 au ------------------------------------------------- KS HOMO energy: -14.469599 eV KS LUMO energy: -1.569721 eV KS HOMO-LUMO gap: 12.899877 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.75923288 -0.39121953 0.22796570 0.41349479 0.00000000 2 -0.12777260 -0.51958270 0.17475708 5.30825246 0.00000000 3 -0.00539630 -2.27328526 -0.61150447 -4.70539724 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01866241 5 0.00000000 0.00000000 0.00000000 0.00000000 0.03107911 6 -0.02722485 0.03386245 0.01635215 -0.04986416 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.25737725 8 0.00000000 0.00000000 0.00000000 0.00000000 0.42861854 9 0.01046710 0.11152198 0.04685913 0.93282984 0.00000000 10 -0.75923288 0.39121953 0.22796570 -0.41349479 0.00000000 11 -0.12777259 0.51958270 0.17475709 -5.30825246 0.00000000 12 -0.00539630 2.27328526 -0.61150447 4.70539725 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01866241 14 0.00000000 0.00000000 0.00000000 0.00000000 0.03107911 15 0.02722485 0.03386245 -0.01635215 -0.04986416 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.25737725 17 0.00000000 0.00000000 0.00000000 0.00000000 0.42861854 18 -0.01046710 0.11152198 -0.04685913 0.93282984 0.00000000 6 7 8 9 10 1 0.00000000 0.38385238 0.00000000 0.00000000 0.60025321 2 0.00000000 -0.92087274 0.00000000 0.00000000 -29.13381705 3 0.00000000 0.48901398 0.00000000 0.00000000 3.10298958 4 -0.03107911 0.00000000 0.00394912 0.00720442 0.00000000 5 -0.01866241 0.00000000 -0.00720442 0.00394912 0.00000000 6 0.00000000 0.01674109 0.00000000 0.00000000 0.01160619 7 -0.42861854 0.00000000 -0.94904073 -1.73134590 0.00000000 8 -0.25737725 0.00000000 1.73134590 -0.94904073 0.00000000 9 0.00000000 1.17128446 0.00000000 0.00000000 -7.25979101 10 0.00000000 0.38385238 0.00000000 0.00000000 -0.60025321 11 0.00000000 -0.92087273 0.00000000 0.00000000 29.13381705 12 0.00000000 0.48901398 0.00000000 0.00000000 -3.10298958 13 -0.03107911 0.00000000 -0.00394912 -0.00720442 0.00000000 14 -0.01866241 0.00000000 0.00720442 -0.00394912 0.00000000 15 0.00000000 -0.01674109 0.00000000 0.00000000 0.01160619 16 -0.42861854 0.00000000 0.94904073 1.73134590 0.00000000 17 -0.25737725 0.00000000 -1.73134590 0.94904073 0.00000000 18 0.00000000 -1.17128446 0.00000000 0.00000000 -7.25979101 11 12 13 14 15 1 -1.31370389 1.59701149 0.00000000 0.00000000 0.71404095 2 0.60795677 26.04481777 0.00000000 0.00000000 -0.42672117 3 -0.20786311 -0.79773828 0.00000000 0.00000000 0.15059466 4 0.00000000 0.00000000 0.17370168 -0.64575991 0.00000000 5 0.00000000 0.00000000 0.64575991 0.17370168 0.00000000 6 -0.01740991 -0.42870489 0.00000000 0.00000000 -0.76298793 7 0.00000000 0.00000000 -0.08509604 0.31635625 0.00000000 8 0.00000000 0.00000000 -0.31635625 -0.08509604 0.00000000 9 1.03200079 7.34695962 0.00000000 0.00000000 0.48221953 10 -1.31370389 -1.59701149 0.00000000 0.00000000 0.71404095 11 0.60795679 -26.04481777 0.00000000 0.00000000 -0.42672117 12 -0.20786312 0.79773828 0.00000000 0.00000000 0.15059466 13 0.00000000 0.00000000 0.17370168 -0.64575991 0.00000000 14 0.00000000 0.00000000 0.64575991 0.17370168 0.00000000 15 0.01740991 -0.42870489 0.00000000 0.00000000 0.76298793 16 0.00000000 0.00000000 -0.08509604 0.31635625 0.00000000 17 0.00000000 0.00000000 -0.31635625 -0.08509604 0.00000000 18 -1.03200080 7.34695962 0.00000000 0.00000000 -0.48221953 16 17 18 1 0.00000000 0.00000000 -4.39819813 2 0.00000000 0.00000000 8.28180204 3 0.00000000 0.00000000 -0.45942014 4 1.04772753 0.21361749 0.00000000 5 -0.21361749 1.04772753 0.00000000 6 0.00000000 0.00000000 -2.16813058 7 -0.76929216 -0.15684828 0.00000000 8 0.15684828 -0.76929216 0.00000000 9 0.00000000 0.00000000 2.24979620 10 0.00000000 0.00000000 4.39819813 11 0.00000000 0.00000000 -8.28180204 12 0.00000000 0.00000000 0.45942014 13 -1.04772753 -0.21361749 0.00000000 14 0.21361749 -1.04772753 0.00000000 15 0.00000000 0.00000000 -2.16813058 16 0.76929216 0.15684828 0.00000000 17 -0.15684828 0.76929216 0.00000000 18 0.00000000 0.00000000 2.24979620 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.53174795 2 -0.05768620 3 -0.01938826 4 0.05294009 5 0.08338459 6 0.08338459 7 0.23319042 8 0.28359033 9 0.28359033 10 0.36530325 11 0.44673430 12 0.87858861 13 1.16880736 14 1.16880736 15 1.61294435 16 1.79173178 17 1.79173178 18 3.16617802 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9048583537 au GIC Ensemble energy: -0.7894726665 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2293217416 au Kinetic energy state 2: 0.5613000059 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7629239121 au Potential energy state 2: -1.5499527918 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3944673585 au Hartree energy state 2: 0.5148165310 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6395566958 au Exchange energy state 2: -0.1662248898 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0754897678 au Correlation energy state 2: -0.0460438149 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0432042148 au c ensemble derivative state 1: -0.0021741370 au xc ensemble derivative state 1: 0.0410300778 au x ensemble derivative state 2: -0.1008098345 au c ensemble derivative state 2: 0.0050729863 au xc ensemble derivative state 2: -0.0957368483 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0988654835 au Individual energy state 2: -0.0675560936 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0313093899 au x energy contribution : 0.4733318060 au c energy contribution : 0.0294459529 au xc energy contribution : 0.5027777589 au x ensemble derivative : -0.1440140493 au c ensemble derivative : 0.0072471232 au xc ensemble derivative : -0.1367669261 au ------------------------------------------------- Excitation energy 1 -> 2: 28.0633579135 eV x energy contribution : 12.8800144889 eV c energy contribution : 0.8012651921 eV xc energy contribution : 13.6812796810 eV x ensemble derivative : -3.9188218889 eV c ensemble derivative : 0.1972042674 eV xc ensemble derivative : -3.7216176215 eV ------------------------------------------------- Total CPU time for GOC-RKS = 7.398 seconds