****************************************** * 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 0.75000000 2 0.25000000 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 0.015583 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.952923 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.650 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 | 15.3057615875 | -0.7644145396 | -0.0832593328 | 0.088522 | 2.000014 | | 2 | -0.9433629462 | -0.4661283635 | -0.0668384829 | 0.042553 | 2.000000 | | 3 | -0.9505763664 | -0.4936259527 | -0.0690688262 | 0.014977 | 2.000000 | | 4 | -0.9516401079 | -0.5069405872 | -0.0702303638 | 0.000535 | 2.000000 | | 5 | -0.9516425520 | -0.5073280728 | -0.0702726465 | 0.000032 | 2.000000 | | 6 | -0.9516425585 | -0.5073471207 | -0.0702746117 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.1402514374 au Kinetic energy: 1.0620690456 au Potential energy: -3.2023204829 au ------------------------------------------------- Two-electron energy: 0.4743231646 au Coulomb energy: 1.0519448969 au Exchange energy: -0.5073471207 au Correlation energy: -0.0702746117 au ------------------------------------------------- Electronic energy: -1.6659282728 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9516425585 au ------------------------------------------------- KS HOMO energy: -13.923951 eV KS LUMO energy: -1.383733 eV KS HOMO-LUMO gap: 12.540218 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.87845536 0.34222450 0.17295991 -0.26658518 0.00000000 2 -0.28849605 0.17154782 0.03672985 0.47850927 0.00000000 3 -0.09822084 -1.63521831 0.32937066 3.38172932 0.00000000 4 -0.00039045 2.24955324 -0.62617561 5.33896777 0.00000000 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1.29350834 0.07330409 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77561213 -0.47389143 -0.84161681 43 0.07330409 -1.29350834 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.63061243 1.23767979 -3.60781848 45 0.00000000 0.00000000 -3.26550393 -0.19068075 -1.01172126 46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 47 -0.31475900 -0.01783763 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.26550393 -0.19068075 -1.01172126 49 -0.01783763 0.31475900 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35351663 0.11352557 -1.85448410 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.51169577 2 -0.05085124 3 -0.02136842 4 0.04131742 5 0.05325647 6 0.05325649 7 0.14638143 8 0.18245946 9 0.18245949 10 0.20715325 11 0.25595938 12 0.36907101 13 0.56965857 14 0.56965865 15 0.61279224 16 0.62679295 17 0.62679296 18 0.68324048 19 0.68324050 20 0.75980757 21 0.82255628 22 0.85114473 23 0.85114490 24 0.86103244 25 0.86103246 26 1.01926407 27 1.49415996 28 1.62274037 29 1.62274040 30 2.01780180 31 2.49808088 32 2.66062250 33 3.08960872 34 3.08960873 35 3.13424639 36 3.13424759 37 3.76468798 38 3.93638300 39 3.93638509 40 3.94383951 41 3.94383953 42 4.03672364 43 4.03672366 44 4.67328732 45 5.05749746 46 5.23972573 47 5.23972578 48 5.25882796 49 5.48115088 50 9.38788750 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9516425585 au GIC Ensemble energy: -0.8428154751 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2478634164 au Kinetic energy state 2: 0.5046859330 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7828314144 au Potential energy state 2: -1.4607876884 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3855638737 au Hartree energy state 2: 0.4867977849 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6318952039 au Exchange energy state 2: -0.1337028776 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0788085632 au Correlation energy state 2: -0.0450742354 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0372510207 au c ensemble derivative state 1: -0.0018565283 au xc ensemble derivative state 1: 0.0353944924 au x ensemble derivative state 2: -0.1117530620 au c ensemble derivative state 2: 0.0055695850 au xc ensemble derivative state 2: -0.1061834771 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1104276847 au Individual energy state 2: -0.0399788462 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0704488385 au x energy contribution : 0.4981923263 au c energy contribution : 0.0337343278 au xc energy contribution : 0.5319266542 au x ensemble derivative : -0.1490040827 au c ensemble derivative : 0.0074261133 au xc ensemble derivative : -0.1415779694 au ------------------------------------------------- Excitation energy 1 -> 2: 29.1283965593 eV x energy contribution : 13.5565037045 eV c energy contribution : 0.9179578166 eV xc energy contribution : 14.4744615211 eV x ensemble derivative : -4.0546076134 eV c ensemble derivative : 0.2020748348 eV xc ensemble derivative : -3.8525327786 eV ------------------------------------------------- Total CPU time for GOC-RKS = 97.162 seconds