****************************************** * 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 0.92500000 2 0.07500000 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 0.017939 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 1.057879 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 | 16.6455894325 | -0.7939001645 | -0.1045299869 | 0.051649 | 2.000018 | | 2 | -1.0891599662 | -0.5293317570 | -0.0892191264 | 0.025796 | 2.000000 | | 3 | -1.0904311239 | -0.5367966031 | -0.0899461398 | 0.014524 | 2.000000 | | 4 | -1.0907963415 | -0.5398945999 | -0.0903173051 | 0.002226 | 2.000000 | | 5 | -1.0908084974 | -0.5412912876 | -0.0904517140 | 0.000026 | 2.000000 | | 6 | -1.0908085050 | -0.5412901993 | -0.0904526199 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.3835905908 au Kinetic energy: 1.0908571167 au Potential energy: -3.4744477074 au ------------------------------------------------- Two-electron energy: 0.5784963715 au Coulomb energy: 1.2102391907 au Exchange energy: -0.5412901993 au Correlation energy: -0.0904526199 au ------------------------------------------------- Electronic energy: -1.8050942192 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0908085050 au ------------------------------------------------- KS HOMO energy: -11.557507 eV KS LUMO energy: -0.529977 eV KS HOMO-LUMO gap: 11.027530 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.83034991 -0.25350652 0.14019317 0.25067602 0.00000000 2 -0.28181906 -0.20457400 0.02386786 -0.70514724 0.00000000 3 -0.11762357 1.04678917 0.47655083 -5.32661129 0.00000000 4 -0.00329700 -3.24757283 -0.67603764 -5.00573140 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-0.00000000 41 0.07214013 1.28307591 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77316418 -0.43917934 -0.83430512 43 -1.28307595 0.07214012 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.65288392 1.25654856 -3.59889163 45 0.00000000 0.00000000 -3.23640598 -0.16509628 -0.99900409 46 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000 47 -0.01793399 -0.31897182 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.23640608 -0.16509629 -0.99900409 49 0.31897184 -0.01793399 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35465418 0.12155398 -1.84331839 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.42473054 2 -0.01947630 3 -0.00384389 4 0.06649303 5 0.08306375 6 0.08306400 7 0.17411512 8 0.20851791 9 0.20851804 10 0.22898062 11 0.28755581 12 0.39975301 13 0.60309591 14 0.60309592 15 0.65287499 16 0.68242184 17 0.68242221 18 0.71859557 19 0.71859566 20 0.79686788 21 0.86622465 22 0.88431749 23 0.88431759 24 0.89501871 25 0.89501881 26 1.05820875 27 1.54988212 28 1.67496464 29 1.67496494 30 2.06661512 31 2.56009209 32 2.72375837 33 3.18367859 34 3.18367901 35 3.21206011 36 3.21206131 37 3.84697652 38 4.00898149 39 4.00898364 40 4.01804039 41 4.01804067 42 4.10476470 43 4.10476496 44 4.74517028 45 5.12732595 46 5.32556200 47 5.32556257 48 5.33528848 49 5.56769475 50 9.47333224 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0908085050 au GIC Ensemble energy: -1.0441127202 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1530774995 au Kinetic energy state 2: 0.3234723950 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6637022820 au Potential energy state 2: -1.1403079542 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3275833315 au Hartree energy state 2: 0.3856052517 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5842014858 au Exchange energy state 2: -0.0120509986 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0948524148 au Correlation energy state 2: -0.0361884828 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0125689655 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0125689655 au x ensemble derivative state 2: -0.1550172417 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.1550172417 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1352406718 au Individual energy state 2: 0.0797986836 au ------------------------------------------------- Excitation energy 1 -> 2: 1.2150393555 au x energy contribution : 0.5721504873 au c energy contribution : 0.0586639320 au xc energy contribution : 0.6308144193 au x ensemble derivative : -0.1675862073 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1675862073 au ------------------------------------------------- Excitation energy 1 -> 2: 33.0629049319 eV x energy contribution : 15.5690077707 eV c energy contribution : 1.5963268986 eV xc energy contribution : 17.1653346693 eV x ensemble derivative : -4.5602529777 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -4.5602529777 eV ------------------------------------------------- Total CPU time for GOC-RKS = 35.421 seconds