****************************************** * 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 0.60000000 2 0.40000000 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 0.017353 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.834086 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 | 14.2044203285 | -0.6695333073 | -0.1001073468 | 0.141177 | 2.000011 | | 2 | -0.7618069595 | -0.3551765298 | -0.0722451148 | 0.055458 | 2.000000 | | 3 | -0.7864876303 | -0.4111806638 | -0.0790275990 | 0.011609 | 2.000000 | | 4 | -0.7875146676 | -0.4241258687 | -0.0806046019 | 0.000354 | 2.000000 | | 5 | -0.7875166066 | -0.4246420126 | -0.0806741836 | 0.000036 | 2.000000 | | 6 | -0.7875166203 | -0.4245961234 | -0.0806695624 | 0.000004 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9348383273 au Kinetic energy: 1.0215623105 au Potential energy: -2.9564006378 au ------------------------------------------------- Two-electron energy: 0.4330359927 au Coulomb energy: 0.9383016785 au Exchange energy: -0.4245961234 au Correlation energy: -0.0806695624 au ------------------------------------------------- Electronic energy: -1.5018023346 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.7875166203 au ------------------------------------------------- KS HOMO energy: -15.089592 eV KS LUMO energy: -1.772609 eV KS HOMO-LUMO gap: 13.316983 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.89942011 0.39195627 0.19371171 0.26644482 0.00000000 2 -0.29023141 0.18088851 0.05501406 -0.39485560 0.00000000 3 -0.09046329 -1.16966236 0.24801331 -2.72365418 0.00000000 4 0.00057332 1.77872421 -0.60043306 -5.42596139 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0.00000000 0.00000000 -0.00000000 41 0.07339332 1.29892806 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77648893 -0.48851557 -0.84518286 43 -1.29892808 0.07339332 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.61920089 1.22992303 -3.61237673 45 0.00000000 0.00000000 -3.27886036 -0.20167833 -1.01779834 46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 47 -0.01766438 -0.31262742 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.27886031 -0.20167833 -1.01779834 49 0.31262742 -0.01766438 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35226119 0.11082677 -1.86033018 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.55453229 2 -0.06514219 3 -0.02695692 4 0.03474033 5 0.03839804 6 0.03839824 7 0.13748271 8 0.17279927 9 0.17279936 10 0.19870322 11 0.24703768 12 0.35768396 13 0.55263105 14 0.55263235 15 0.59749347 16 0.60016501 17 0.60016514 18 0.66754284 19 0.66754299 20 0.74278064 21 0.80668325 22 0.83426465 23 0.83426588 24 0.84632256 25 0.84632275 26 1.00178472 27 1.47069898 28 1.59882770 29 1.59882782 30 1.99751814 31 2.46888819 32 2.63201950 33 3.04280908 34 3.04280909 35 3.09604598 36 3.09604750 37 3.72681361 38 3.90148897 39 3.90149099 40 3.90998935 41 3.90998943 42 4.00569485 43 4.00569493 44 4.64171626 45 5.02447673 46 5.19869780 47 5.19869792 48 5.22258789 49 5.44149548 50 9.35029888 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.7875166203 au GIC Ensemble energy: -0.6594135640 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2917633531 au Kinetic energy state 2: 0.6162607467 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8357689929 au Potential energy state 2: -1.6373481052 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4122933880 au Hartree energy state 2: 0.5475717549 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5810840176 au Exchange energy state 2: -0.1898642822 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0951223583 au Correlation energy state 2: -0.0589903685 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: -1.0936329134 au Individual energy state 2: -0.0080845399 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0855483735 au x energy contribution : 0.3912197354 au c energy contribution : 0.0361319898 au xc energy contribution : 0.4273517252 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 29.5392758350 eV x energy contribution : 10.6456312394 eV c energy contribution : 0.9832015212 eV xc energy contribution : 11.6288327606 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 = 37.708 seconds