****************************************** * 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 0.90000000 2 0.10000000 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 0.020050 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.938502 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.428 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 | 16.4595202220 | -0.7884424758 | -0.0964362595 | 0.050257 | 2.000018 | | 2 | -1.0662101819 | -0.5196605747 | -0.0817315205 | 0.029100 | 2.000000 | | 3 | -1.0678672853 | -0.5294366065 | -0.0825966206 | 0.012198 | 2.000000 | | 4 | -1.0682817995 | -0.5335825172 | -0.0830352957 | 0.002306 | 2.000000 | | 5 | -1.0682959276 | -0.5350795132 | -0.0831720025 | 0.000036 | 2.000000 | | 6 | -1.0682959379 | -0.5350715907 | -0.0831725290 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.3462814776 au Kinetic energy: 1.0837619460 au Potential energy: -3.4300434235 au ------------------------------------------------- Two-electron energy: 0.5636998253 au Coulomb energy: 1.1819439450 au Exchange energy: -0.5350715907 au Correlation energy: -0.0831725290 au ------------------------------------------------- Electronic energy: -1.7825816522 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0682959379 au ------------------------------------------------- KS HOMO energy: -11.884494 eV KS LUMO energy: -0.663827 eV KS HOMO-LUMO gap: 11.220667 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.83697287 0.26234652 -0.14340651 0.25453403 0.00000000 2 -0.28301524 0.19400984 -0.02302162 -0.67370583 0.00000000 3 -0.11475672 -1.24398002 -0.45933066 -5.08588593 0.00000000 4 -0.00282681 3.13582351 0.66993935 -5.05101307 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0.07228839 1.28454854 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77348858 -0.44364133 -0.83528283 43 -1.28454858 0.07228838 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.64997376 1.25422358 -3.60009951 45 0.00000000 0.00000000 -3.24011863 -0.16834992 -1.00069169 46 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000 47 -0.01791481 -0.31834218 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.24011876 -0.16834994 -1.00069169 49 0.31834221 -0.01791481 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35446674 0.12062431 -1.84471952 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.43674710 2 -0.02439520 3 -0.00738006 4 0.06185098 5 0.07862016 6 0.07862043 7 0.16917709 8 0.20388111 9 0.20388125 10 0.22519275 11 0.28177571 12 0.39450557 13 0.59826649 14 0.59826651 15 0.64672613 16 0.67431553 17 0.67431599 18 0.71332093 19 0.71332106 20 0.79131690 21 0.85953438 22 0.87961219 23 0.87961228 24 0.89009622 25 0.89009635 26 1.05234281 27 1.54173012 28 1.66738557 29 1.66738596 30 2.05954007 31 2.55124953 32 2.71476275 33 3.17046469 34 3.17046523 35 3.20105546 36 3.20105669 37 3.83542686 38 3.99874081 39 3.99874299 40 4.00759595 41 4.00759634 42 4.09518869 43 4.09518907 44 4.73504603 45 5.11740497 46 5.31356518 47 5.31356596 48 5.32451458 49 5.55561179 50 9.46141002 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0682959379 au GIC Ensemble energy: -1.0084607238 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1663623347 au Kinetic energy state 2: 0.3403584470 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6808854474 au Potential energy state 2: -1.1724652084 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3358906606 au Hartree energy state 2: 0.3951045546 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5914604759 au Exchange energy state 2: -0.0275716243 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0883195265 au Correlation energy state 2: -0.0371784596 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0164388506 au c ensemble derivative state 1: -0.0008217136 au xc ensemble derivative state 1: 0.0156171371 au x ensemble derivative state 2: -0.1479496557 au c ensemble derivative state 2: 0.0073954221 au xc ensemble derivative state 2: -0.1405542336 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1285096031 au Individual energy state 2: 0.0719791899 au ------------------------------------------------- Excitation energy 1 -> 2: 1.2004887930 au x energy contribution : 0.5638888515 au c energy contribution : 0.0511410669 au xc energy contribution : 0.6150299185 au x ensemble derivative : -0.1643885063 au c ensemble derivative : 0.0082171356 au xc ensemble derivative : -0.1561713707 au ------------------------------------------------- Excitation energy 1 -> 2: 32.6669639601 eV x energy contribution : 15.3441972113 eV c energy contribution : 1.3916193135 eV xc energy contribution : 16.7358165249 eV x ensemble derivative : -4.4732391027 eV c ensemble derivative : 0.2235996501 eV xc ensemble derivative : -4.2496394526 eV ------------------------------------------------- Total CPU time for GOC-RKS = 72.534 seconds