****************************************** * 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 0.67500000 2 0.32500000 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 0.016533 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.907400 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.438 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 | 14.7274563717 | -0.7576467829 | -0.0771964390 | 0.114624 | 2.000012 | | 2 | -0.8733471585 | -0.4399040605 | -0.0604657757 | 0.046755 | 2.000000 | | 3 | -0.8865534976 | -0.4825202947 | -0.0636921954 | 0.013205 | 2.000000 | | 4 | -0.8876200509 | -0.4966199161 | -0.0648049775 | 0.000468 | 2.000000 | | 5 | -0.8876223917 | -0.4971371830 | -0.0648519676 | 0.000016 | 2.000000 | | 6 | -0.8876223975 | -0.4971230351 | -0.0648514552 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.0427973612 au Kinetic energy: 1.0578867000 au Potential energy: -3.1006840612 au ------------------------------------------------- Two-electron energy: 0.4408892495 au Coulomb energy: 1.0028637397 au Exchange energy: -0.4971230351 au Correlation energy: -0.0648514552 au ------------------------------------------------- Electronic energy: -1.6019081117 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8876223975 au ------------------------------------------------- KS HOMO energy: -14.785507 eV KS LUMO energy: -1.678081 eV KS HOMO-LUMO gap: 13.107426 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.89736966 0.38152416 0.18690733 0.26807112 0.00000000 2 -0.28989744 0.18131716 0.04629177 -0.40894981 0.00000000 3 -0.09216547 -1.48953692 0.27385156 -2.76965724 0.00000000 4 0.00038618 1.88915749 -0.60734920 -5.40632068 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-0.00000000 -0.00000000 41 -0.07316840 1.29760185 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77648893 -0.48859163 -0.84454923 43 1.29760185 0.07316840 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.62094230 1.22929818 -3.61135628 45 0.00000000 0.00000000 -3.27700199 -0.20163798 -1.01672170 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.01765165 -0.31304233 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.27700202 -0.20163798 -1.01672170 49 -0.31304235 -0.01765164 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35237549 0.10992300 -1.85905658 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.54335737 2 -0.06166835 3 -0.02524870 4 0.03588813 5 0.04393639 6 0.04393647 7 0.13956201 8 0.17594594 9 0.17594597 10 0.20163793 11 0.24820340 12 0.36101106 13 0.55917015 14 0.55917061 15 0.60071193 16 0.60856820 17 0.60856828 18 0.67218571 19 0.67218575 20 0.74828951 21 0.80948029 22 0.84029991 23 0.84030052 24 0.85064033 25 0.85064038 26 1.00701129 27 1.47608378 28 1.60568149 29 1.60568157 30 2.00208477 31 2.47677708 32 2.63885573 33 3.05591605 34 3.05591619 35 3.10728843 36 3.10728980 37 3.73551150 38 3.91130244 39 3.91130459 40 3.91817420 41 3.91817428 42 4.01319793 43 4.01319803 44 4.64841634 45 5.03347410 46 5.20920425 47 5.20920445 48 5.23187959 49 5.45040321 50 9.35737456 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8876223975 au GIC Ensemble energy: -0.7680471173 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2837819983 au Kinetic energy state 2: 0.5887195420 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8259317747 au Potential energy state 2: -1.5944003487 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4066885528 au Hartree energy state 2: 0.5324583795 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6481935526 au Exchange energy state 2: -0.1833612370 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0738248667 au Correlation energy state 2: -0.0465980978 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0464277751 au c ensemble derivative state 1: -0.0023324326 au xc ensemble derivative state 1: 0.0440953424 au x ensemble derivative state 2: -0.0964269174 au c ensemble derivative state 2: 0.0048442832 au xc ensemble derivative state 2: -0.0915826343 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0990985862 au Individual energy state 2: -0.0804786820 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0186199042 au x energy contribution : 0.4648323157 au c energy contribution : 0.0272267689 au xc energy contribution : 0.4920590845 au x ensemble derivative : -0.1428546925 au c ensemble derivative : 0.0071767158 au xc ensemble derivative : -0.1356779767 au ------------------------------------------------- Excitation energy 1 -> 2: 27.7180594206 eV x energy contribution : 12.6487315760 eV c energy contribution : 0.7408781175 eV xc energy contribution : 13.3896096935 eV x ensemble derivative : -3.8872741821 eV c ensemble derivative : 0.1952883845 eV xc ensemble derivative : -3.6919857975 eV ------------------------------------------------- Total CPU time for GOC-RKS = 101.181 seconds