****************************************** * 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 0.85000000 2 0.15000000 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 0.015158 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.883482 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.444 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 | 16.0754313550 | -0.7788359461 | -0.0918561548 | 0.053386 | 2.000016 | | 2 | -1.0278507408 | -0.5017511774 | -0.0764196390 | 0.034486 | 2.000000 | | 3 | -1.0306306319 | -0.5163408662 | -0.0776744396 | 0.013738 | 2.000000 | | 4 | -1.0312244289 | -0.5234752193 | -0.0783754185 | 0.001666 | 2.000000 | | 5 | -1.0312339636 | -0.5246885832 | -0.0784898072 | 0.000033 | 2.000000 | | 6 | -1.0312339740 | -0.5246826285 | -0.0784905408 | 0.000003 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.2753746950 au Kinetic energy: 1.0746081914 au Potential energy: -3.3499828865 au ------------------------------------------------- Two-electron energy: 0.5298550068 au Coulomb energy: 1.1330281761 au Exchange energy: -0.5246826285 au Correlation energy: -0.0784905408 au ------------------------------------------------- Electronic energy: -1.7455196883 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0312339740 au ------------------------------------------------- KS HOMO energy: -12.619229 eV KS LUMO energy: -0.933348 eV KS HOMO-LUMO gap: 11.685881 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.85138773 0.28807469 -0.15299180 -0.26061629 0.00000000 2 -0.28543107 0.17765179 -0.02572953 0.59959134 0.00000000 3 -0.10846581 -1.53350690 -0.41441908 4.46344095 0.00000000 4 -0.00184264 2.82741873 0.65471886 5.16954717 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0.00000000 -0.00000002 -0.00000000 -0.00000000 41 0.07255247 1.28764738 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77425767 -0.45379445 -0.83746123 43 -1.28764741 0.07255247 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.64363795 1.24877104 -3.60277265 45 0.00000000 0.00000000 -3.24891983 -0.17581808 -1.00452067 46 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000 47 -0.01786971 -0.31714817 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.24891993 -0.17581810 -1.00452067 49 0.31714820 -0.01786971 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35444923 0.11826491 -1.84804559 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.46374811 2 -0.03429991 3 -0.01340944 4 0.05302457 5 0.06893249 6 0.06893261 7 0.15975645 8 0.19508652 9 0.19508659 10 0.21779059 11 0.27099349 12 0.38422853 13 0.58733394 14 0.58733397 15 0.63364271 16 0.65648279 17 0.65648310 18 0.70182899 19 0.70182906 20 0.77924922 21 0.84527445 22 0.86894448 23 0.86894455 24 0.87899023 25 0.87899028 26 1.03972705 27 1.52381345 28 1.65058880 29 1.65058909 30 2.04376724 31 2.53164890 32 2.69480063 33 3.14121356 34 3.14121399 35 3.17651703 36 3.17651828 37 3.80966102 38 3.97574492 39 3.97574711 40 3.98409140 41 3.98409172 42 4.07358764 43 4.07358794 44 4.71231362 45 5.09533380 46 5.28670850 47 5.28670915 48 5.30051473 49 5.52851827 50 9.43470972 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0312339740 au GIC Ensemble energy: -0.9500840558 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1951138967 au Kinetic energy state 2: 0.3917425282 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7175347159 au Potential energy state 2: -1.2671891864 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3536974381 au Hartree energy state 2: 0.4239487173 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6060922326 au Exchange energy state 2: -0.0633615388 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0852341401 au Correlation energy state 2: -0.0406570495 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0238136996 au c ensemble derivative state 1: -0.0011849097 au xc ensemble derivative state 1: 0.0226287899 au x ensemble derivative state 2: -0.1349442976 au c ensemble derivative state 2: 0.0067144884 au xc ensemble derivative state 2: -0.1282298092 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1231352497 au Individual energy state 2: 0.0305393759 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1536746256 au x energy contribution : 0.5427306938 au c energy contribution : 0.0445770907 au xc energy contribution : 0.5873077845 au x ensemble derivative : -0.1587579972 au c ensemble derivative : 0.0078993981 au xc ensemble derivative : -0.1508585991 au ------------------------------------------------- Excitation energy 1 -> 2: 31.3930855791 eV x energy contribution : 14.7684544145 eV c energy contribution : 1.2130044224 eV xc energy contribution : 15.9814588369 eV x ensemble derivative : -4.3200251454 eV c ensemble derivative : 0.2149535711 eV xc ensemble derivative : -4.1050715742 eV ------------------------------------------------- Total CPU time for GOC-RKS = 86.502 seconds