****************************************** * 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 0.015950 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.911855 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.441 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 | 16.4761748334 | -0.7642193843 | -0.1040047396 | 0.050346 | 2.000018 | | 2 | -1.0558434625 | -0.5010324426 | -0.0875282972 | 0.029837 | 2.000000 | | 3 | -1.0575764928 | -0.5105620622 | -0.0884789665 | 0.012873 | 2.000000 | | 4 | -1.0580403120 | -0.5148560793 | -0.0889860212 | 0.002526 | 2.000000 | | 5 | -1.0580573502 | -0.5164433571 | -0.0891498966 | 0.000040 | 2.000000 | | 6 | -1.0580573620 | -0.5164326865 | -0.0891502137 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.3434181594 au Kinetic energy: 1.0754987746 au Potential energy: -3.4189169340 au ------------------------------------------------- Two-electron energy: 0.5710750830 au Coulomb energy: 1.1766579832 au Exchange energy: -0.5164326865 au Correlation energy: -0.0891502137 au ------------------------------------------------- Electronic energy: -1.7723430763 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0580573620 au ------------------------------------------------- KS HOMO energy: -11.737551 eV KS LUMO energy: -0.634911 eV KS HOMO-LUMO gap: 11.102640 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.83241066 0.25610518 -0.14243624 -0.25174499 0.00000000 2 -0.28226054 0.19425860 -0.02289926 0.68858368 0.00000000 3 -0.11647685 -1.19689589 -0.46474534 5.20900599 0.00000000 4 -0.00309343 3.18798399 0.67186530 5.02965232 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41 0.07224351 1.28377748 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77323668 -0.44026922 -0.83465622 43 -1.28377753 0.07224351 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.65169395 1.25612358 -3.59934143 45 0.00000000 0.00000000 -3.23755771 -0.16591031 -0.99965975 46 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000 47 -0.01793121 -0.31864020 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.23755786 -0.16591033 -0.99965974 49 0.31864023 -0.01793121 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35426418 0.12160347 -1.84379633 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.43134705 2 -0.02333257 3 -0.00696939 4 0.06316444 5 0.07952726 6 0.07952755 7 0.17013536 8 0.20439644 9 0.20439658 10 0.22577126 11 0.28312557 12 0.39567688 13 0.59945781 14 0.59945784 15 0.64850087 16 0.67714951 17 0.67715001 18 0.71462926 19 0.71462939 20 0.79304397 21 0.86156591 22 0.88059043 23 0.88059053 24 0.89126375 25 0.89126388 26 1.05413368 27 1.54472744 28 1.66999572 29 1.66999615 30 2.06205974 31 2.55499197 32 2.71875090 33 3.17617443 34 3.17617503 35 3.20555579 36 3.20555701 37 3.84076460 38 4.00303104 39 4.00303319 40 4.01233999 41 4.01234040 42 4.09951605 43 4.09951645 44 4.73966731 45 5.12162158 46 5.31897005 47 5.31897089 48 5.32934832 49 5.56144599 50 9.46745762 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0580573620 au GIC Ensemble energy: -0.9977606625 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1583068354 au Kinetic energy state 2: 0.3302262276 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6705951393 au Potential energy state 2: -1.1538130864 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3310549722 au Hartree energy state 2: 0.3900520773 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5711867677 au Exchange energy state 2: -0.0236459556 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0948251268 au Correlation energy state 2: -0.0380759962 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: -1.1329595118 au Individual energy state 2: 0.2190289810 au ------------------------------------------------- Excitation energy 1 -> 2: 1.3519884928 au x energy contribution : 0.5475408121 au c energy contribution : 0.0567491306 au xc energy contribution : 0.6042899426 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 36.7894807714 eV x energy contribution : 14.8993443985 eV c energy contribution : 1.5442224987 eV xc energy contribution : 16.4435668972 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 = 36.876 seconds