****************************************** * 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 0.015091 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.817888 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.407 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 | 16.0642173824 | -0.7788359461 | -0.1030701274 | 0.053354 | 2.000016 | | 2 | -1.0369597954 | -0.5034596931 | -0.0852846219 | 0.033968 | 2.000000 | | 3 | -1.0396854600 | -0.5180666703 | -0.0867422881 | 0.013276 | 2.000000 | | 4 | -1.0402438533 | -0.5248743617 | -0.0875181486 | 0.001638 | 2.000000 | | 5 | -1.0402531349 | -0.5260714343 | -0.0876482618 | 0.000032 | 2.000000 | | 6 | -1.0402531459 | -0.5260677247 | -0.0876493256 | 0.000004 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.2774556723 au Kinetic energy: 1.0789120539 au Potential energy: -3.3563677262 au ------------------------------------------------- Two-electron energy: 0.5229168122 au Coulomb energy: 1.1366338625 au Exchange energy: -0.5260677247 au Correlation energy: -0.0876493256 au ------------------------------------------------- Electronic energy: -1.7545388602 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0402531459 au ------------------------------------------------- KS HOMO energy: -12.734651 eV KS LUMO energy: -0.981482 eV KS HOMO-LUMO gap: 11.753169 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.85285034 0.29341836 -0.15493427 -0.26043547 0.00000000 2 -0.28594192 0.17544673 -0.02654380 0.58384858 0.00000000 3 -0.10748751 -1.61777727 -0.40575726 4.31826942 0.00000000 4 -0.00170560 2.75920287 0.65160533 5.19348788 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-0.00000000 41 0.07256969 1.28784501 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77440254 -0.45502639 -0.83770051 43 -1.28784504 0.07256968 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.64321752 1.24801904 -3.60305006 45 0.00000000 0.00000000 -3.25032059 -0.17676580 -1.00503074 46 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000 47 -0.01787368 -0.31719200 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.25032069 -0.17676582 -1.00503074 49 0.31719203 -0.01787367 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35486414 0.11778332 -1.84850635 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.46798980 2 -0.03606879 3 -0.01408844 4 0.05162737 5 0.06719393 6 0.06719405 7 0.15834052 8 0.19381270 9 0.19381276 10 0.21660659 11 0.26921641 12 0.38276052 13 0.58513545 14 0.58513547 15 0.63125041 16 0.65348971 17 0.65349001 18 0.69961797 19 0.69961804 20 0.77714103 21 0.84270633 22 0.86684860 23 0.86684867 24 0.87671064 25 0.87671068 26 1.03754218 27 1.52059154 28 1.64753855 29 1.64753884 30 2.04068117 31 2.52848510 32 2.69147324 33 3.13694005 34 3.13694047 35 3.17253468 36 3.17253594 37 3.80550993 38 3.97176948 39 3.97177170 40 3.97997551 41 3.97997582 42 4.06969638 43 4.06969667 44 4.70833370 45 5.09172906 46 5.28238624 47 5.28238688 48 5.29665474 49 5.52411153 50 9.43037846 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0402531459 au GIC Ensemble energy: -0.9600483863 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1981213325 au Kinetic energy state 2: 0.4033928085 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7213351046 au Potential energy state 2: -1.2882192490 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3555668283 au Hartree energy state 2: 0.4307121200 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6069605024 au Exchange energy state 2: -0.0676753180 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0953508409 au Correlation energy state 2: -0.0440074052 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0238765648 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0238765648 au x ensemble derivative state 2: -0.1353005336 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.1353005336 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1317960080 au Individual energy state 2: 0.0131881370 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1449841450 au x energy contribution : 0.5392851844 au c energy contribution : 0.0513434357 au xc energy contribution : 0.5906286201 au x ensemble derivative : -0.1591770984 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1591770984 au ------------------------------------------------- Excitation energy 1 -> 2: 31.1566055560 eV x energy contribution : 14.6746973276 eV c energy contribution : 1.3971260497 eV xc energy contribution : 16.0718233773 eV x ensemble derivative : -4.3314294689 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -4.3314294689 eV ------------------------------------------------- Total CPU time for GOC-RKS = 35.849 seconds