****************************************** * 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 0.50000000 2 0.50000000 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 0.016441 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.872475 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.381 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 | 10.3830745502 | -0.5682372417 | -0.0928551379 | 0.290961 | 2.000014 | | 2 | -0.6657598727 | -0.3396542098 | -0.0711166054 | 0.031486 | 2.000000 | | 3 | -0.6805378144 | -0.4418625666 | -0.0832540698 | 0.024936 | 2.000000 | | 4 | -0.6872898428 | -0.4088567350 | -0.0796788450 | 0.003203 | 2.000000 | | 5 | -0.6874291422 | -0.4029244666 | -0.0789804315 | 0.000395 | 2.000000 | | 6 | -0.6874308212 | -0.4034608420 | -0.0790408067 | 0.000056 | 2.000000 | | 7 | -0.6874308478 | -0.4035026045 | -0.0790455308 | 0.000004 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8062611746 au Kinetic energy: 1.0162141595 au Potential energy: -2.8224753341 au ------------------------------------------------- Two-electron energy: 0.4045446125 au Coulomb energy: 0.8870927477 au Exchange energy: -0.4035026045 au Correlation energy: -0.0790455308 au ------------------------------------------------- Electronic energy: -1.4017165621 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.6874308478 au ------------------------------------------------- KS HOMO energy: -15.953603 eV KS LUMO energy: -2.047053 eV KS HOMO-LUMO gap: 13.906550 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.91900933 0.43262768 0.20718881 0.00000000 0.00000000 2 0.29127992 0.20037040 0.06647630 0.00000000 0.00000000 3 0.08513544 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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 -1.30545835 -0.00000558 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77729554 -0.50314610 -0.84830102 43 0.00000558 -1.30545835 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.60924516 1.22156911 -3.61627903 45 0.00000000 0.00000000 -3.29048014 -0.21267263 -1.02294182 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.31117343 0.00000133 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.29048014 -0.21267263 -1.02294182 49 -0.00000133 0.31117343 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35134718 0.10738293 -1.86522656 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.58628410 2 -0.07522781 3 -0.02951870 4 0.02991035 5 0.02991035 6 0.03154896 7 0.13303608 8 0.16839779 9 0.16839779 10 0.19478380 11 0.24194581 12 0.35178845 13 0.54288683 14 0.54289139 15 0.58300655 16 0.58300655 17 0.58851203 18 0.65837933 19 0.65837933 20 0.73248364 21 0.79710356 22 0.82458758 23 0.82459048 24 0.83848763 25 0.83848764 26 0.99103472 27 1.45527610 28 1.58322615 29 1.58322615 30 1.98458232 31 2.44836385 32 2.61125365 33 3.00925046 34 3.00925047 35 3.06957269 36 3.06957486 37 3.69888447 38 3.87683683 39 3.87683860 40 3.88548130 41 3.88548130 42 3.98303003 43 3.98303003 44 4.61882827 45 5.00132632 46 5.16890882 47 5.16890882 48 5.19605449 49 5.41205691 50 9.32139647 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.6874308478 au GIC Ensemble energy: -0.5614738400 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3287611160 au Kinetic energy state 2: 0.7036672030 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8788992746 au Potential energy state 2: -1.7660513936 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4337181968 au Hartree energy state 2: 0.5923813144 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5757086803 au Exchange energy state 2: -0.2312965287 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0946994338 au Correlation energy state 2: -0.0633916278 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: -1.0725423616 au Individual energy state 2: -0.0504053183 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0221370433 au x energy contribution : 0.3444121515 au c energy contribution : 0.0313078060 au xc energy contribution : 0.3757199576 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 27.8137656515 eV x energy contribution : 9.3719320057 eV c energy contribution : 0.8519287951 eV xc energy contribution : 10.2238608008 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 = 44.473 seconds