****************************************** * 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 0.75000000 2 0.25000000 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 0.001178 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.020511 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.013 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 | 3.9059320634 | -0.7017437517 | -0.0984596453 | 0.092004 | 2.000008 | | 2 | -0.9043967567 | -0.4064820662 | -0.0787443943 | 0.076604 | 2.000000 | | 3 | -0.9224783181 | -0.4453869782 | -0.0825062656 | 0.023843 | 2.000001 | | 4 | -0.9244914687 | -0.4627385989 | -0.0840567319 | 0.000355 | 2.000001 | | 5 | -0.9244917015 | -0.4627705116 | -0.0840607253 | 0.000121 | 2.000001 | | 6 | -0.9244917503 | -0.4626684542 | -0.0840501249 | 0.000008 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.1284138414 au Kinetic energy: 1.0122997278 au Potential energy: -3.1407135693 au ------------------------------------------------- Two-electron energy: 0.4896363769 au Coulomb energy: 1.0363549560 au Exchange energy: -0.4626684542 au Correlation energy: -0.0840501249 au ------------------------------------------------- Electronic energy: -1.6387774646 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9244917503 au ------------------------------------------------- KS HOMO energy: -13.535063 eV KS LUMO energy: -1.266068 eV KS HOMO-LUMO gap: 12.268995 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.74139902 -0.34148330 0.22050484 0.41185549 0.00000000 2 0.13867275 -0.31533252 0.19709382 5.77990609 0.00000000 3 0.00662288 -2.59181556 -0.62162296 -4.58268649 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 0.02161257 5 0.00000000 0.00000000 0.00000000 0.00000000 0.02247874 6 0.02504909 0.02936421 0.01550311 -0.05091969 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.34822183 8 0.00000000 0.00000000 0.00000000 0.00000000 0.36217751 9 -0.00914583 0.13634104 0.03335415 1.02674506 0.00000000 10 0.74139902 0.34148330 0.22050484 -0.41185549 0.00000000 11 0.13867275 0.31533252 0.19709382 -5.77990609 0.00000000 12 0.00662288 2.59181556 -0.62162296 4.58268649 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.02161257 14 0.00000000 0.00000000 0.00000000 0.00000000 0.02247874 15 -0.02504909 0.02936421 -0.01550311 -0.05091969 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.34822183 17 0.00000000 0.00000000 0.00000000 0.00000000 0.36217751 18 0.00914583 0.13634104 -0.03335415 1.02674506 0.00000000 6 7 8 9 10 1 0.00000000 0.37781539 0.00000000 0.00000000 0.58079016 2 0.00000000 -0.90918297 0.00000000 0.00000000 -29.45727150 3 0.00000000 0.47541159 0.00000000 0.00000000 3.04392728 4 0.02247874 0.00000000 -0.01071378 0.00229186 0.00000000 5 -0.02161257 0.00000000 -0.00229186 -0.01071378 0.00000000 6 0.00000000 0.01368306 0.00000000 0.00000000 0.01558731 7 0.36217751 0.00000000 1.93267552 -0.41343221 0.00000000 8 -0.34822183 0.00000000 0.41343221 1.93267552 0.00000000 9 0.00000000 1.18908368 0.00000000 0.00000000 -7.36683101 10 0.00000000 0.37781539 0.00000000 0.00000000 -0.58079016 11 0.00000000 -0.90918297 0.00000000 0.00000000 29.45727150 12 0.00000000 0.47541159 0.00000000 0.00000000 -3.04392728 13 0.02247874 0.00000000 0.01071378 -0.00229186 0.00000000 14 -0.02161257 0.00000000 0.00229186 0.01071378 0.00000000 15 0.00000000 -0.01368306 0.00000000 0.00000000 0.01558731 16 0.36217751 0.00000000 -1.93267552 0.41343221 0.00000000 17 -0.34822183 0.00000000 -0.41343221 -1.93267552 0.00000000 18 0.00000000 -1.18908368 0.00000000 0.00000000 -7.36683101 11 12 13 14 15 1 -1.32986029 -1.59350726 0.00000000 0.00000000 0.70841389 2 0.61934520 -25.60791233 0.00000000 0.00000000 -0.42225184 3 -0.21067355 0.76929761 0.00000000 0.00000000 0.14875766 4 0.00000000 0.00000000 -0.04111539 -0.66770462 0.00000000 5 0.00000000 0.00000000 -0.66770462 0.04111539 0.00000000 6 -0.01681407 0.43850133 0.00000000 0.00000000 -0.76315450 7 0.00000000 0.00000000 0.01990120 0.32319106 0.00000000 8 0.00000000 0.00000000 0.32319106 -0.01990120 0.00000000 9 1.01366043 -7.23423238 0.00000000 0.00000000 0.47869651 10 -1.32986029 1.59350726 0.00000000 0.00000000 0.70841389 11 0.61934520 25.60791233 0.00000000 0.00000000 -0.42225184 12 -0.21067355 -0.76929761 0.00000000 0.00000000 0.14875766 13 0.00000000 0.00000000 -0.04111539 -0.66770462 0.00000000 14 0.00000000 0.00000000 -0.66770462 0.04111539 0.00000000 15 0.01681407 0.43850133 0.00000000 0.00000000 0.76315450 16 0.00000000 0.00000000 0.01990120 0.32319106 0.00000000 17 0.00000000 0.00000000 0.32319106 -0.01990120 0.00000000 18 -1.01366043 -7.23423238 0.00000000 0.00000000 -0.47869651 16 17 18 1 0.00000000 0.00000000 -4.40637138 2 0.00000000 0.00000000 8.19419410 3 0.00000000 0.00000000 -0.45689308 4 1.06468861 0.09874730 0.00000000 5 -0.09874730 1.06468861 0.00000000 6 0.00000000 0.00000000 -2.16618662 7 -0.77672276 -0.07203916 0.00000000 8 0.07203916 -0.77672276 0.00000000 9 0.00000000 0.00000000 2.22473847 10 0.00000000 0.00000000 4.40637138 11 0.00000000 0.00000000 -8.19419410 12 0.00000000 0.00000000 0.45689308 13 -1.06468861 -0.09874730 0.00000000 14 0.09874730 -1.06468861 0.00000000 15 0.00000000 0.00000000 -2.16618662 16 0.77672276 0.07203916 0.00000000 17 -0.07203916 0.77672276 0.00000000 18 0.00000000 0.00000000 2.22473847 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.49740439 2 -0.04652712 3 -0.01483770 4 0.06168060 5 0.09431603 6 0.09431603 7 0.24429817 8 0.29300137 9 0.29300137 10 0.37700097 11 0.46147120 12 0.90172136 13 1.19684483 14 1.19684483 15 1.64270841 16 1.81807560 17 1.81807560 18 3.19925837 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9244917503 au GIC Ensemble energy: -0.8144423738 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1911363030 au Kinetic energy state 2: 0.4757900023 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7164834033 au Potential energy state 2: -1.4134040672 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3714758020 au Hartree energy state 2: 0.4711899236 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5783961984 au Exchange energy state 2: -0.1154852218 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0952772427 au Correlation energy state 2: -0.0503687716 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: -1.1132590249 au Individual energy state 2: 0.0820075797 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1952666046 au x energy contribution : 0.4629109766 au c energy contribution : 0.0449084711 au xc energy contribution : 0.5078194477 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 32.5248609744 eV x energy contribution : 12.5964492771 eV c energy contribution : 1.2220217416 eV xc energy contribution : 13.8184710187 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 = 4.641 seconds