****************************************** * 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 0.62500000 2 0.37500000 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 0.033283 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.845814 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.451 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 | 14.3144313000 | -0.7550928277 | -0.1002944746 | 0.131711 | 2.000011 | | 2 | -0.8458670938 | -0.4297874126 | -0.0755205361 | 0.046473 | 2.000000 | | 3 | -0.8631239791 | -0.4854049336 | -0.0814101390 | 0.010195 | 2.000000 | | 4 | -0.8637689264 | -0.4949248542 | -0.0824640323 | 0.000746 | 2.000000 | | 5 | -0.8637750342 | -0.4960489561 | -0.0825856152 | 0.000011 | 2.000000 | | 6 | -0.8637750424 | -0.4960805138 | -0.0825898948 | 0.000007 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9847185887 au Kinetic energy: 1.0711374514 au Potential energy: -3.0558560401 au ------------------------------------------------- Two-electron energy: 0.4066578320 au Coulomb energy: 0.9853282405 au Exchange energy: -0.4960805138 au Correlation energy: -0.0825898948 au ------------------------------------------------- Electronic energy: -1.5780607567 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8637750424 au ------------------------------------------------- KS HOMO energy: -15.569244 eV KS LUMO energy: -2.020533 eV KS HOMO-LUMO gap: 13.548711 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.91255808 -0.41767801 -0.20159956 -0.26655680 0.00000000 2 -0.29121281 -0.19802474 -0.05473730 0.33510148 0.00000000 3 -0.08736053 1.47057938 -0.21640069 2.08693552 0.00000000 4 0.00096347 -1.55706256 0.58613195 5.43246955 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0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77732486 -0.50158767 -0.84691885 43 -0.07349785 -1.30050628 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.61333809 1.22143424 -3.61410921 45 0.00000000 0.00000000 -3.28738715 -0.21150258 -1.02100786 46 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 47 0.31198769 -0.01763192 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.28738711 -0.21150258 -1.02100786 49 0.01763192 0.31198770 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35195620 0.10610489 -1.86293284 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.57215917 2 -0.07425323 3 -0.02910130 4 0.03116008 5 0.03459142 6 0.03459171 7 0.13278522 8 0.16920707 9 0.16920724 10 0.19608832 11 0.23973460 12 0.35347817 13 0.54852858 14 0.54852978 15 0.58806250 16 0.59166370 17 0.59166386 18 0.66043431 19 0.66043456 20 0.73731360 21 0.79577793 22 0.82888837 23 0.82888960 24 0.83936262 25 0.83936292 26 0.99494811 27 1.45798389 28 1.58872712 29 1.58872730 30 1.98563301 31 2.45732792 32 2.61833995 33 3.02635619 34 3.02635628 35 3.08271708 36 3.08271864 37 3.70848383 38 3.88756382 39 3.88756599 40 3.89366449 41 3.89366457 42 3.99033836 43 3.99033850 44 4.62441452 45 5.01146484 46 5.18116897 47 5.18116902 48 5.20707172 49 5.42202616 50 9.32896572 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8637750424 au GIC Ensemble energy: -0.7434537634 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3118462526 au Kinetic energy state 2: 0.6699561160 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8588424636 au Potential energy state 2: -1.7175453341 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4227913351 au Hartree energy state 2: 0.5770798271 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6592661512 au Exchange energy state 2: -0.2241044514 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0958104905 au Correlation energy state 2: -0.0605555686 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0527009517 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0527009517 au x ensemble derivative state 2: -0.0878349195 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.0878349195 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1122948516 au Individual energy state 2: -0.1287186163 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9835762354 au x energy contribution : 0.4351616998 au c energy contribution : 0.0352549219 au xc energy contribution : 0.4704166217 au x ensemble derivative : -0.1405358712 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1405358712 au ------------------------------------------------- Excitation energy 1 -> 2: 26.7644726203 eV x energy contribution : 11.8413529944 eV c energy contribution : 0.9593352888 eV xc energy contribution : 12.8006882832 eV x ensemble derivative : -3.8241758399 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -3.8241758399 eV ------------------------------------------------- Total CPU time for GOC-RKS = 43.635 seconds