****************************************** * 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 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Atom n. 2 number of shells 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Number of shells 10 ------------------ ------------------ Number of basis functions 18 ------------------ ---------------------------------------------------------- Number of states in ensemble = 2 ---------------------------------------------------------- ---------------------------------------------------------- Ensemble weights ---------------------------------------------------------- 1 1 0.92500000 2 0.07500000 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 ----------------------------------------------------------------------- 1-3 S 0.0000 0.0000 0.0000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 4-9 P 0.0000 0.0000 0.0000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 10-12 S 0.0000 0.0000 1.4000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 13-18 P 0.0000 0.0000 1.4000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 55 significant shell pairs computed in 0.001616 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.030051 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.011 seconds Lowdin orthogonalization ---------------------------------------------------------- Quadrature grid: SG-1 ---------------------------------------------------------- Radial precision = 0.1E-06 Number of radial points = 74 Number of angular points = 194 Total number of points = 14356 ************************************************ * 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 | 4.8517148623 | -0.8657938680 | -0.1097633281 | 0.106365 | 2.000010 | | 2 | -1.0314831641 | -0.4410396700 | -0.0830740377 | 0.122831 | 2.000000 | | 3 | -1.0560608089 | -0.4712177003 | -0.0857753324 | 0.080188 | 2.000001 | | 4 | -1.0733710381 | -0.5243503059 | -0.0903059085 | 0.001329 | 2.000001 | | 5 | -1.0733803452 | -0.5257273462 | -0.0904305539 | 0.000176 | 2.000001 | | 6 | -1.0733804095 | -0.5256227099 | -0.0904220461 | 0.000004 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.3775400812 au Kinetic energy: 1.0528220581 au Potential energy: -3.4303621393 au ------------------------------------------------- Two-electron energy: 0.5898739573 au Coulomb energy: 1.2059187133 au Exchange energy: -0.5256227099 au Correlation energy: -0.0904220461 au ------------------------------------------------- Electronic energy: -1.7876661238 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0733804095 au ------------------------------------------------- KS HOMO energy: -11.295022 eV KS LUMO energy: -0.436643 eV KS HOMO-LUMO gap: 10.858379 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.70525464 0.24905445 0.20506330 -0.39916277 0.00000000 2 -0.16009203 -0.41519583 0.24709600 -6.79752576 0.00000000 3 -0.01128303 3.25262831 -0.64345655 4.24716209 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01698364 5 0.00000000 0.00000000 0.00000000 0.00000000 0.01161816 6 -0.01966990 -0.02036079 0.01409310 0.05317637 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.41886379 8 0.00000000 0.00000000 0.00000000 0.00000000 0.28653627 9 0.00909030 -0.25555135 -0.00102458 -1.24084656 0.00000000 10 -0.70525464 -0.24905445 0.20506330 0.39916277 0.00000000 11 -0.16009203 0.41519583 0.24709600 6.79752576 0.00000000 12 -0.01128303 -3.25262831 -0.64345655 -4.24716209 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01698364 14 0.00000000 0.00000000 0.00000000 0.00000000 0.01161816 15 0.01966990 -0.02036079 -0.01409310 0.05317637 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.41886379 17 0.00000000 0.00000000 0.00000000 0.00000000 0.28653627 18 -0.00909030 -0.25555135 0.00102458 -1.24084656 0.00000000 6 7 8 9 10 1 0.00000000 0.36961729 0.00000000 0.00000000 0.54152399 2 0.00000000 -0.88358470 0.00000000 0.00000000 -29.99641671 3 0.00000000 0.44477947 0.00000000 0.00000000 2.90683935 4 0.01161816 0.00000000 0.01594126 0.00327529 0.00000000 5 0.01698364 0.00000000 -0.00327529 0.01594126 0.00000000 6 0.00000000 0.00766434 0.00000000 0.00000000 0.02330295 7 0.28653627 0.00000000 -1.93973758 -0.39853896 0.00000000 8 0.41886379 0.00000000 0.39853896 -1.93973758 0.00000000 9 0.00000000 1.22091973 0.00000000 0.00000000 -7.55277825 10 0.00000000 0.36961729 0.00000000 0.00000000 -0.54152399 11 0.00000000 -0.88358470 0.00000000 0.00000000 29.99641671 12 0.00000000 0.44477947 0.00000000 0.00000000 -2.90683935 13 0.01161816 0.00000000 -0.01594126 -0.00327529 0.00000000 14 0.01698364 0.00000000 0.00327529 -0.01594126 0.00000000 15 0.00000000 -0.00766434 0.00000000 0.00000000 0.02330295 16 0.28653627 0.00000000 1.93973758 0.39853896 0.00000000 17 0.41886379 0.00000000 -0.39853896 1.93973758 0.00000000 18 0.00000000 -1.22091973 0.00000000 0.00000000 -7.55277825 11 12 13 14 15 1 -1.36117310 -1.58398088 0.00000000 0.00000000 0.69467528 2 0.63923509 -24.76829812 0.00000000 0.00000000 -0.41297162 3 -0.21448909 0.71604132 0.00000000 0.00000000 0.14487701 4 0.00000000 0.00000000 -0.01040875 -0.66929856 0.00000000 5 0.00000000 0.00000000 -0.66929856 0.01040875 0.00000000 6 -0.01444396 0.45711483 0.00000000 0.00000000 -0.76347210 7 0.00000000 0.00000000 0.00491064 0.31576176 0.00000000 8 0.00000000 0.00000000 0.31576176 -0.00491064 0.00000000 9 0.97860775 -7.01652951 0.00000000 0.00000000 0.47262263 10 -1.36117310 1.58398088 0.00000000 0.00000000 0.69467528 11 0.63923509 24.76829812 0.00000000 0.00000000 -0.41297162 12 -0.21448909 -0.71604132 0.00000000 0.00000000 0.14487701 13 0.00000000 0.00000000 -0.01040875 -0.66929856 0.00000000 14 0.00000000 0.00000000 -0.66929856 0.01040875 0.00000000 15 0.01444396 0.45711483 0.00000000 0.00000000 0.76347210 16 0.00000000 0.00000000 0.00491064 0.31576176 0.00000000 17 0.00000000 0.00000000 0.31576176 -0.00491064 0.00000000 18 -0.97860775 -7.01652951 0.00000000 0.00000000 -0.47262263 16 17 18 1 0.00000000 0.00000000 -4.42214025 2 0.00000000 0.00000000 8.03213749 3 0.00000000 0.00000000 -0.45186250 4 1.06107087 0.13151680 0.00000000 5 -0.13151680 1.06107087 0.00000000 6 0.00000000 0.00000000 -2.16231511 7 -0.76436749 -0.09474123 0.00000000 8 0.09474123 -0.76436749 0.00000000 9 0.00000000 0.00000000 2.17839859 10 0.00000000 0.00000000 4.42214025 11 0.00000000 0.00000000 -8.03213749 12 0.00000000 0.00000000 0.45186250 13 -1.06107087 -0.13151680 0.00000000 14 0.13151680 -1.06107087 0.00000000 15 0.00000000 0.00000000 -2.16231511 16 0.76436749 0.09474123 0.00000000 17 -0.09474123 0.76436749 0.00000000 18 0.00000000 0.00000000 2.17839859 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.41508440 2 -0.01604634 3 0.00530860 4 0.09233535 5 0.13055781 6 0.13055781 7 0.27968775 8 0.32574517 9 0.32574517 10 0.41302500 11 0.50613729 12 0.96087232 13 1.27000044 14 1.27000044 15 1.71579344 16 1.88577268 17 1.88577268 18 3.27614770 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0733804095 au GIC Ensemble energy: -1.0274840775 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1113881275 au Kinetic energy state 2: 0.3305072018 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6146821561 au Potential energy state 2: -1.1570819315 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3211062478 au Hartree energy state 2: 0.3972235483 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5668723878 au Exchange energy state 2: -0.0168766830 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0947412397 au Correlation energy state 2: -0.0371519916 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: -1.1295156939 au Individual energy state 2: 0.2309058582 au ------------------------------------------------- Excitation energy 1 -> 2: 1.3604215521 au x energy contribution : 0.5499957047 au c energy contribution : 0.0575892480 au xc energy contribution : 0.6075849528 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 37.0189560047 eV x energy contribution : 14.9661454303 eV c energy contribution : 1.5670832592 eV xc energy contribution : 16.5332286896 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 = 4.472 seconds