****************************************** * 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 0.55000000 2 0.45000000 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 0.038506 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 1.609826 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.802 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 | 13.7615499232 | -0.7543279591 | -0.0676336122 | 0.157650 | 2.000009 | | 2 | -0.7446656038 | -0.3977233194 | -0.0511915046 | 0.050332 | 2.000000 | | 3 | -0.7734776859 | -0.4796949752 | -0.0564028881 | 0.007975 | 2.000000 | | 4 | -0.7737545855 | -0.4828823985 | -0.0566391395 | 0.001055 | 2.000000 | | 5 | -0.7737673064 | -0.4846090048 | -0.0567442088 | 0.000054 | 2.000000 | | 6 | -0.7737673703 | -0.4847652190 | -0.0567543116 | 0.000016 | 2.000000 | | 7 | -0.7737673732 | -0.4847390828 | -0.0567528383 | 0.000001 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8840443152 au Kinetic energy: 1.0597344328 au Potential energy: -2.9437787480 au ------------------------------------------------- Two-electron energy: 0.3959912277 au Coulomb energy: 0.9374831488 au Exchange energy: -0.4847390828 au Correlation energy: -0.0567528383 au ------------------------------------------------- Electronic energy: -1.4880530875 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.7737673732 au ------------------------------------------------- KS HOMO energy: -16.058669 eV KS LUMO energy: -2.126788 eV KS HOMO-LUMO gap: 13.931881 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.92681058 -0.44239623 0.20768137 0.26837068 0.00000000 2 0.29135160 -0.21067755 0.06176632 -0.32070798 0.00000000 3 0.08441042 1.09572893 0.19609227 -2.07858909 0.00000000 4 -0.00133430 -1.42360148 -0.58047381 -5.44491808 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.01986807 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00113022 7 0.01692545 0.01402174 0.00677537 -0.01037140 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 0.04892857 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00278337 10 0.02443616 0.08295545 0.02537556 -0.19334131 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.47932577 12 0.00000000 0.00000000 0.00000000 0.00000000 0.02726710 13 0.00468364 0.54176331 0.18607969 -0.95875093 0.00000000 14 0.00059574 -0.00000247 -0.00583105 -0.00554655 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00362588 17 0.00059574 -0.00000247 -0.00583106 -0.00554655 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00020626 19 0.00370946 0.00669649 -0.00422826 -0.01681927 0.00000000 20 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0.00000000 0.00000000 -1.77776400 -0.51218929 -0.84910200 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 1.30376600 -0.07353893 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77776402 -0.51218929 -0.84910200 43 0.07353893 1.30376601 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.60572831 1.21534337 -3.61685040 45 0.00000000 0.00000000 -3.29463693 -0.21940568 -1.02437457 46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 47 -0.31033122 0.01750423 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.29463690 -0.21940568 -1.02437457 49 -0.01750423 -0.31033121 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35044571 0.10377514 -1.86618096 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.59014519 2 -0.07815800 3 -0.02963038 4 0.03036813 5 0.03139686 6 0.03139700 7 0.13175291 8 0.16842056 9 0.16842063 10 0.19525528 11 0.23893661 12 0.35145825 13 0.54513072 14 0.54513376 15 0.58348987 16 0.58348996 17 0.58516688 18 0.65737995 19 0.65738006 20 0.73293373 21 0.79267451 22 0.82550553 23 0.82550777 24 0.83742042 25 0.83742056 26 0.99047033 27 1.45132445 28 1.58196107 29 1.58196116 30 1.98074858 31 2.44644384 32 2.60749436 33 3.00710057 34 3.00710062 35 3.06881325 36 3.06881519 37 3.69306910 38 3.87506865 39 3.87507066 40 3.88109852 41 3.88109857 42 3.97892577 43 3.97892585 44 4.61271050 45 4.99927082 46 5.16483050 47 5.16483054 48 5.19260910 49 5.40575233 50 9.31272240 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.7737673732 au GIC Ensemble energy: -0.6503419999 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3378312603 au Kinetic energy state 2: 0.7198383103 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8888210404 au Potential energy state 2: -1.7887270572 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4375648676 au Hartree energy state 2: 0.6008808767 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6691617376 au Exchange energy state 2: -0.2593336159 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0653155508 au Correlation energy state 2: -0.0466174109 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0605096731 au c ensemble derivative state 1: -0.0031017814 au xc ensemble derivative state 1: 0.0574078917 au x ensemble derivative state 2: -0.0739562671 au c ensemble derivative state 2: 0.0037910661 au xc ensemble derivative state 2: -0.0701652010 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0762085950 au Individual energy state 2: -0.1298383837 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9463702113 au x energy contribution : 0.4098281217 au c energy contribution : 0.0186981398 au xc energy contribution : 0.4285262615 au x ensemble derivative : -0.1344659402 au c ensemble derivative : 0.0068928475 au xc ensemble derivative : -0.1275730927 au ------------------------------------------------- Excitation energy 1 -> 2: 25.7520451367 eV x energy contribution : 11.1519912211 eV c energy contribution : 0.5088023009 eV xc energy contribution : 11.6607935220 eV x ensemble derivative : -3.6590046050 eV c ensemble derivative : 0.1875639351 eV xc ensemble derivative : -3.4714406699 eV ------------------------------------------------- Total CPU time for GOC-RKS = 114.498 seconds