****************************************** * 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 0.57500000 2 0.42500000 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 0.016437 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.837571 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.424 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: RS51 * ******************************************************************* ******************************************************************* * 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 | 14.0140525672 | -0.6646302463 | -0.0999424664 | 0.149846 | 2.000010 | | 2 | -0.7332684553 | -0.3442294756 | -0.0711082259 | 0.056268 | 2.000000 | | 3 | -0.7621409756 | -0.4076470566 | -0.0788415660 | 0.009988 | 2.000000 | | 4 | -0.7629009686 | -0.4180864203 | -0.0801164445 | 0.000483 | 2.000000 | | 5 | -0.7629051496 | -0.4189841361 | -0.0802284107 | 0.000043 | 2.000000 | | 6 | -0.7629051624 | -0.4189513997 | -0.0802256238 | 0.000005 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9025546620 au Kinetic energy: 1.0197598485 au Potential energy: -2.9223145105 au ------------------------------------------------- Two-electron energy: 0.4253637853 au Coulomb energy: 0.9245408089 au Exchange energy: -0.4189513997 au Correlation energy: -0.0802256238 au ------------------------------------------------- Electronic energy: -1.4771908767 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.7629051624 au ------------------------------------------------- KS HOMO energy: -15.315302 eV KS LUMO energy: -1.844421 eV KS HOMO-LUMO gap: 13.470882 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.90442334 0.40243999 -0.19726022 0.26667856 0.00000000 2 0.29053305 0.18534516 -0.05798811 -0.37987951 0.00000000 3 0.08900651 -1.08450903 -0.23453317 -2.61715755 0.00000000 4 -0.00074692 1.69776550 0.59598161 -5.43500682 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0.00000000 0.00000001 0.00000000 -0.00000000 41 -1.30007647 0.07326939 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77669802 -0.49226061 -0.84598187 43 -0.07326939 -1.30007650 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.61663273 1.22780204 -3.61337327 45 0.00000000 0.00000000 -3.28185813 -0.20448539 -1.01912529 46 0.00000000 0.00000000 -0.00000001 -0.00000000 0.00000000 47 0.31214259 -0.01759165 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.28185799 -0.20448538 -1.01912529 49 0.01759166 0.31214257 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35200784 0.10995422 -1.86158844 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.56282699 2 -0.06778121 3 -0.02770329 4 0.03378127 5 0.03610228 6 0.03610275 7 0.13619793 8 0.17152623 9 0.17152646 10 0.19756972 11 0.24558957 12 0.35600981 13 0.54999564 14 0.54999747 15 0.59498300 16 0.59557645 17 0.59557682 18 0.66503436 19 0.66503473 20 0.73998658 21 0.80401375 22 0.83164410 23 0.83164567 24 0.84411532 25 0.84411577 26 0.99887355 27 1.46652453 28 1.59466243 29 1.59466282 30 1.99398687 31 2.46346137 32 2.62655040 33 3.03398596 34 3.03398617 35 3.08905775 36 3.08905937 37 3.71945510 38 3.89501387 39 3.89501584 40 3.90352748 41 3.90352776 42 3.99974384 43 3.99974415 44 4.63564362 45 5.01835294 46 5.19086147 47 5.19086159 48 5.21563496 49 5.43373398 50 9.34269987 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.7629051624 au GIC Ensemble energy: -0.6344548509 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3013315949 au Kinetic energy state 2: 0.6388098386 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8470286981 au Potential energy state 2: -1.6712306096 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4178835624 au Hartree energy state 2: 0.5593131105 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5801699199 au Exchange energy state 2: -0.2008322253 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0950429691 au Correlation energy state 2: -0.0601786273 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0000000000 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0000000000 au x ensemble derivative state 2: 0.0000000000 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: 0.0000000000 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0887407155 au Individual energy state 2: -0.0198327988 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0689079167 au x energy contribution : 0.3793376946 au c energy contribution : 0.0348643418 au xc energy contribution : 0.4142020363 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 29.0864659411 eV x energy contribution : 10.3223044388 eV c energy contribution : 0.9487070617 eV xc energy contribution : 11.2710115005 eV x ensemble derivative : 0.0000000000 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : 0.0000000000 eV ------------------------------------------------- Total CPU time for GOC-RKS = 37.995 seconds