****************************************** * 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 0.014443 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.946829 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.394 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: RVWN5 * ******************************************************************* ------------------------------------------------------------------------------------------ | # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl | ------------------------------------------------------------------------------------------ | 1 | 14.7039160271 | -0.7576467829 | -0.1007367836 | 0.114478 | 2.000012 | | 2 | -0.8924693140 | -0.4453491712 | -0.0774503104 | 0.045131 | 2.000000 | | 3 | -0.9049247869 | -0.4879791401 | -0.0819662540 | 0.012226 | 2.000000 | | 4 | -0.9058164387 | -0.5002040854 | -0.0833206409 | 0.000583 | 2.000000 | | 5 | -0.9058199761 | -0.5009357658 | -0.0834065339 | 0.000017 | 2.000000 | | 6 | -0.9058199828 | -0.5009344045 | -0.0834073306 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.0479055207 au Kinetic energy: 1.0693154621 au Potential energy: -3.1172209828 au ------------------------------------------------- Two-electron energy: 0.4277998236 au Coulomb energy: 1.0121415587 au Exchange energy: -0.5009344045 au Correlation energy: -0.0834073306 au ------------------------------------------------- Electronic energy: -1.6201056970 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9058199828 au ------------------------------------------------- KS HOMO energy: -15.007473 eV KS LUMO energy: -1.808106 eV KS HOMO-LUMO gap: 13.199367 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.90013145 0.39159849 -0.19191467 -0.26639033 0.00000000 2 0.29051954 0.18511102 -0.04803171 0.37805616 0.00000000 3 0.09082360 -1.61336574 -0.25329452 2.45382550 0.00000000 4 -0.00054208 1.76916453 0.59918191 5.41676975 0.00000000 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0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77675667 -0.49146411 -0.84499423 43 -1.29793738 -0.07323408 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.61980526 1.22742101 -3.61181323 45 0.00000000 0.00000000 -3.27973552 -0.20387954 -1.01771487 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.01766553 0.31308851 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.27973553 -0.20387954 -1.01771487 49 0.31308852 0.01766553 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35278305 0.10878036 -1.85990162 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.55151446 2 -0.06644668 3 -0.02680412 4 0.03388784 5 0.04050796 6 0.04050800 7 0.13673149 8 0.17311363 9 0.17311365 10 0.19933457 11 0.24444795 12 0.35817965 13 0.55512266 14 0.55512319 15 0.59566766 16 0.60308051 17 0.60308057 18 0.66756528 19 0.66756529 20 0.74444659 21 0.80400546 22 0.83594169 23 0.83594236 24 0.84592729 25 0.84592730 26 1.00270515 27 1.46957054 28 1.59968843 29 1.59968849 30 1.99577778 31 2.47090641 32 2.63242898 33 3.04791885 34 3.04791894 35 3.09991180 36 3.09991323 37 3.72743625 38 3.90379453 39 3.90379676 40 3.91032357 41 3.91032362 42 4.00573157 43 4.00573164 44 4.64059326 45 5.02678424 46 5.20093036 47 5.20093053 48 5.22452707 49 5.44194579 50 9.34887806 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9058199828 au GIC Ensemble energy: -0.7887051806 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2889046063 au Kinetic energy state 2: 0.6132457012 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8319710726 au Potential energy state 2: -1.6327400269 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4096196690 au Hartree energy state 2: 0.5469638018 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6497321155 au Exchange energy state 2: -0.1918933322 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0958287843 au Correlation energy state 2: -0.0576090649 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0467837300 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0467837300 au x ensemble derivative state 2: -0.0971662085 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.0971662085 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1179382529 au Individual energy state 2: -0.1049134152 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0130248376 au x energy contribution : 0.4578387832 au c energy contribution : 0.0382197194 au xc energy contribution : 0.4960585026 au x ensemble derivative : -0.1439499385 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1439499385 au ------------------------------------------------- Excitation energy 1 -> 2: 27.5658099044 eV x energy contribution : 12.4584278655 eV c energy contribution : 1.0400115378 eV xc energy contribution : 13.4984394033 eV x ensemble derivative : -3.9170773434 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -3.9170773434 eV ------------------------------------------------- Total CPU time for GOC-RKS = 39.975 seconds