****************************************** * 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 0.62500000 2 0.37500000 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 0.000785 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.016396 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.009 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: RMFL20 * ******************************************************************* ******************************************************************* * CORRELATION RUNG * ******************************************************************* * 1st rung of Jacob's ladder: local-density approximation (LDA) * * You have selected the following functional: RMFL20 * ******************************************************************* ------------------------------------------------------------------------------------------ | # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl | ------------------------------------------------------------------------------------------ | 1 | 3.2062421018 | -0.6685092394 | -0.0674920054 | 0.081471 | 2.000007 | | 2 | -0.8297057737 | -0.4453169261 | -0.0588980575 | 0.047018 | 2.000000 | | 3 | -0.8384225960 | -0.4956152637 | -0.0619212350 | 0.003970 | 2.000001 | | 4 | -0.8386734745 | -0.4868963729 | -0.0612945363 | 0.001068 | 2.000001 | | 5 | -0.8386812705 | -0.4882398022 | -0.0613781903 | 0.000023 | 2.000001 | | 6 | -0.8386812820 | -0.4882734577 | -0.0613799055 | 0.000000 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9737331714 au Kinetic energy: 1.0282262452 au Potential energy: -3.0019594165 au ------------------------------------------------- Two-electron energy: 0.4207661751 au Coulomb energy: 0.9704195383 au Exchange energy: -0.4882734577 au Correlation energy: -0.0613799055 au ------------------------------------------------- Electronic energy: -1.5529669963 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8386812820 au ------------------------------------------------- KS HOMO energy: -15.288860 eV KS LUMO energy: -1.858669 eV KS HOMO-LUMO gap: 13.430191 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.77265221 0.43563662 0.23670142 0.41022161 0.00000000 2 -0.11907969 0.69688838 0.15425546 4.90650789 0.00000000 3 -0.00462718 1.98253175 -0.60199199 -4.79640967 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03461737 5 0.00000000 0.00000000 0.00000000 0.00000000 0.02110160 6 -0.02935690 -0.03760741 0.01727631 -0.04833056 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.42509354 8 0.00000000 0.00000000 0.00000000 0.00000000 0.25912298 9 0.01118851 -0.08854094 0.05759014 0.85505591 0.00000000 10 -0.77265221 -0.43563662 0.23670142 -0.41022161 0.00000000 11 -0.11907969 -0.69688838 0.15425546 -4.90650789 0.00000000 12 -0.00462718 -1.98253175 -0.60199199 4.79640967 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.03461737 14 0.00000000 0.00000000 0.00000000 0.00000000 0.02110160 15 0.02935690 -0.03760741 -0.01727631 -0.04833056 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.42509354 17 0.00000000 0.00000000 0.00000000 0.00000000 0.25912298 18 -0.01118851 -0.08854094 -0.05759014 0.85505591 0.00000000 6 7 8 9 10 1 0.00000000 0.38952574 0.00000000 0.00000000 0.61612816 2 0.00000000 -0.93085494 0.00000000 0.00000000 -28.85438440 3 0.00000000 0.50112162 0.00000000 0.00000000 3.15585352 4 -0.02110160 0.00000000 -0.00538133 0.00222735 0.00000000 5 -0.03461737 0.00000000 0.00222735 0.00538133 0.00000000 6 0.00000000 0.01955591 0.00000000 0.00000000 0.00854821 7 -0.25912298 0.00000000 1.82267663 -0.75441100 0.00000000 8 -0.42509354 0.00000000 -0.75441100 -1.82267663 0.00000000 9 0.00000000 1.15451207 0.00000000 0.00000000 -7.16844813 10 0.00000000 0.38952574 0.00000000 0.00000000 -0.61612816 11 0.00000000 -0.93085494 0.00000000 0.00000000 28.85438440 12 0.00000000 0.50112162 0.00000000 0.00000000 -3.15585352 13 -0.02110160 0.00000000 0.00538133 -0.00222735 0.00000000 14 -0.03461737 0.00000000 -0.00222735 -0.00538133 0.00000000 15 0.00000000 -0.01955591 0.00000000 0.00000000 0.00854821 16 -0.25912298 0.00000000 -1.82267663 0.75441100 0.00000000 17 -0.42509354 0.00000000 0.75441100 1.82267663 0.00000000 18 0.00000000 -1.15451207 0.00000000 0.00000000 -7.16844813 11 12 13 14 15 1 -1.29964042 1.59948761 0.00000000 0.00000000 0.71944663 2 0.59704821 26.40440062 0.00000000 0.00000000 -0.43086271 3 -0.20556200 -0.82219991 0.00000000 0.00000000 0.15229236 4 0.00000000 0.00000000 -0.26478286 -0.61379046 0.00000000 5 0.00000000 0.00000000 -0.61379046 0.26478286 0.00000000 6 -0.01792947 -0.42046172 0.00000000 0.00000000 -0.76280950 7 0.00000000 0.00000000 0.13103230 0.30374465 0.00000000 8 0.00000000 0.00000000 0.30374465 -0.13103230 0.00000000 9 1.04873688 7.43934626 0.00000000 0.00000000 0.48537096 10 -1.29964042 -1.59948761 0.00000000 0.00000000 0.71944663 11 0.59704821 -26.40440062 0.00000000 0.00000000 -0.43086271 12 -0.20556200 0.82219991 0.00000000 0.00000000 0.15229236 13 0.00000000 0.00000000 -0.26478286 -0.61379046 0.00000000 14 0.00000000 0.00000000 -0.61379046 0.26478286 0.00000000 15 0.01792947 -0.42046172 0.00000000 0.00000000 0.76280950 16 0.00000000 0.00000000 0.13103230 0.30374465 0.00000000 17 0.00000000 0.00000000 0.30374465 -0.13103230 0.00000000 18 -1.04873688 7.43934626 0.00000000 0.00000000 -0.48537096 16 17 18 1 0.00000000 0.00000000 -4.39122894 2 0.00000000 0.00000000 8.35585062 3 0.00000000 0.00000000 -0.46171931 4 -1.05953288 0.14418413 0.00000000 5 0.14418413 1.05953288 0.00000000 6 0.00000000 0.00000000 -2.16973146 7 0.78232271 -0.10646062 0.00000000 8 -0.10646062 -0.78232271 0.00000000 9 0.00000000 0.00000000 2.27092300 10 0.00000000 0.00000000 4.39122894 11 0.00000000 0.00000000 -8.35585062 12 0.00000000 0.00000000 0.46171931 13 1.05953288 -0.14418413 0.00000000 14 -0.14418413 -1.05953288 0.00000000 15 0.00000000 0.00000000 -2.16973146 16 -0.78232271 0.10646062 0.00000000 17 0.10646062 0.78232271 0.00000000 18 0.00000000 0.00000000 2.27092300 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.56185526 2 -0.06830483 3 -0.02343450 4 0.04668308 5 0.07257323 6 0.07257323 7 0.22389996 8 0.27454182 9 0.27454182 10 0.35511853 11 0.43363469 12 0.85974650 13 1.14412097 14 1.14412097 15 1.58757366 16 1.76885951 17 1.76885951 18 3.13846780 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8386812820 au GIC Ensemble energy: -0.7173762826 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2597790861 au Kinetic energy state 2: 0.6423048436 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7991800135 au Potential energy state 2: -1.6732584216 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4127720514 au Hartree energy state 2: 0.5570141638 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6533467178 au Exchange energy state 2: -0.2131513574 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0704197783 au Correlation energy state 2: -0.0466822664 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0518715716 au c ensemble derivative state 1: -0.0026351225 au xc ensemble derivative state 1: 0.0492364492 au x ensemble derivative state 2: -0.0864526194 au c ensemble derivative state 2: 0.0043918708 au xc ensemble derivative state 2: -0.0820607486 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0868732086 au Individual energy state 2: -0.1015480725 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9853251362 au x energy contribution : 0.4401953604 au c energy contribution : 0.0237375118 au xc energy contribution : 0.4639328723 au x ensemble derivative : -0.1383241910 au c ensemble derivative : 0.0070269933 au xc ensemble derivative : -0.1312971977 au ------------------------------------------------- Excitation energy 1 -> 2: 26.8120626360 eV x energy contribution : 11.9783258773 eV c energy contribution : 0.6459305979 eV xc energy contribution : 12.6242564752 eV x ensemble derivative : -3.7639929575 eV c ensemble derivative : 0.1912142265 eV xc ensemble derivative : -3.5727787310 eV ------------------------------------------------- Total CPU time for GOC-RKS = 7.681 seconds