****************************************** * 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 0.77500000 2 0.22500000 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 0.000763 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.016254 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.008 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 | 3.9755499518 | -0.7755185148 | -0.0837702208 | 0.096278 | 2.000008 | | 2 | -0.9467107833 | -0.4472776614 | -0.0679630387 | 0.081662 | 2.000000 | | 3 | -0.9647671589 | -0.4867014639 | -0.0707352174 | 0.029850 | 2.000001 | | 4 | -0.9675995500 | -0.5093528918 | -0.0722328024 | 0.000467 | 2.000001 | | 5 | -0.9675998708 | -0.5093238968 | -0.0722307908 | 0.000146 | 2.000001 | | 6 | -0.9675999197 | -0.5092335018 | -0.0722238972 | 0.000017 | 2.000001 | | 7 | -0.9675999206 | -0.5092252992 | -0.0722232387 | 0.000004 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.1690676575 au Kinetic energy: 1.0344572871 au Potential energy: -3.2035249445 au ------------------------------------------------- Two-electron energy: 0.4871820225 au Coulomb energy: 1.0686305604 au Exchange energy: -0.5092252992 au Correlation energy: -0.0722232387 au ------------------------------------------------- Electronic energy: -1.6818856349 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9675999206 au ------------------------------------------------- KS HOMO energy: -13.560742 eV KS LUMO energy: -1.253803 eV KS HOMO-LUMO gap: 12.306939 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.74423458 -0.34444486 0.21927503 0.41463401 0.00000000 2 0.13722011 -0.26769674 0.19693482 5.75296798 0.00000000 3 0.00659587 -2.59553481 -0.62158059 -4.57946220 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00227640 5 0.00000000 0.00000000 0.00000000 0.00000000 0.03155839 6 0.02489470 0.02971762 0.01549630 -0.05139141 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.03613208 8 0.00000000 0.00000000 0.00000000 0.00000000 0.50090881 9 -0.00980440 0.14786229 0.03368747 1.02114958 0.00000000 10 0.74423899 0.34446486 0.21920607 -0.41464876 0.00000000 11 0.13715020 0.26773926 0.19720033 -5.75297484 0.00000000 12 0.00659754 2.59544110 -0.62174637 4.57949391 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00227656 14 0.00000000 0.00000000 0.00000000 0.00000000 0.03156060 15 -0.02489368 0.02971687 -0.01549889 -0.05139230 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03613107 17 0.00000000 0.00000000 0.00000000 0.00000000 0.50089469 18 0.00982500 0.14787894 -0.03381060 1.02114696 0.00000000 6 7 8 9 10 1 0.00000000 0.37871860 0.00000000 0.00000000 0.58311454 2 0.00000000 -0.91007551 0.00000000 0.00000000 -29.41196098 3 0.00000000 0.47566067 0.00000000 0.00000000 3.04478113 4 0.03155839 0.00000000 0.01050893 0.00179627 0.00000000 5 0.00227640 0.00000000 -0.00179627 0.01050893 0.00000000 6 0.00000000 0.01385384 0.00000000 0.00000000 0.01494974 7 0.50090881 0.00000000 -1.94793283 -0.33295718 0.00000000 8 0.03613208 0.00000000 0.33295718 -1.94793283 0.00000000 9 0.00000000 1.18774315 0.00000000 0.00000000 -7.35230680 10 0.00000000 0.37873026 0.00000000 0.00000000 -0.58310878 11 0.00000000 -0.90978703 0.00000000 0.00000000 29.41196022 12 0.00000000 0.47568305 0.00000000 0.00000000 -3.04477362 13 0.03156060 0.00000000 -0.01050666 -0.00179589 0.00000000 14 0.00227656 0.00000000 0.00179589 -0.01050666 0.00000000 15 0.00000000 -0.01385241 0.00000000 0.00000000 0.01494844 16 0.50089469 0.00000000 1.94793498 0.33295754 0.00000000 17 0.03613107 0.00000000 -0.33295754 1.94793498 0.00000000 18 0.00000000 -1.18781418 0.00000000 0.00000000 -7.35229051 11 12 13 14 15 1 -1.32837317 -1.59363600 0.00000000 0.00000000 0.70814516 2 0.61835329 -25.66320899 0.00000000 0.00000000 -0.42240472 3 -0.20990635 0.77257061 0.00000000 0.00000000 0.14881095 4 0.00000000 0.00000000 -0.09203361 -0.66258429 0.00000000 5 0.00000000 0.00000000 -0.66258429 0.09203361 0.00000000 6 -0.01666638 0.43736456 0.00000000 0.00000000 -0.76315693 7 0.00000000 0.00000000 0.04459557 0.32106016 0.00000000 8 0.00000000 0.00000000 0.32106016 -0.04459557 0.00000000 9 1.01495342 -7.24864059 0.00000000 0.00000000 0.47908983 10 -1.32837401 1.59363550 0.00000000 0.00000000 0.70812398 11 0.61860850 25.66320996 0.00000000 0.00000000 -0.42240519 12 -0.20994932 -0.77256794 0.00000000 0.00000000 0.14881245 13 0.00000000 0.00000000 -0.09203423 -0.66258877 0.00000000 14 0.00000000 0.00000000 -0.66258877 0.09203423 0.00000000 15 0.01666635 0.43736675 0.00000000 0.00000000 0.76316277 16 0.00000000 0.00000000 0.04459687 0.32106954 0.00000000 17 0.00000000 0.00000000 0.32106954 -0.04459687 0.00000000 18 -1.01501572 -7.24863646 0.00000000 0.00000000 -0.47908924 16 17 18 1 0.00000000 0.00000000 -4.40552425 2 0.00000000 0.00000000 8.20460092 3 0.00000000 0.00000000 -0.45703079 4 1.06660394 0.07535510 0.00000000 5 -0.07535510 1.06660394 0.00000000 6 0.00000000 0.00000000 -2.16640599 7 -0.77866268 -0.05501218 0.00000000 8 0.05501218 -0.77866268 0.00000000 9 0.00000000 0.00000000 2.22775874 10 0.00000000 0.00000000 4.40552708 11 0.00000000 0.00000000 -8.20460190 12 0.00000000 0.00000000 0.45703081 13 -1.06660107 -0.07535490 0.00000000 14 0.07535490 -1.06660107 0.00000000 15 0.00000000 0.00000000 -2.16640349 16 0.77866233 0.05501215 0.00000000 17 -0.05501215 0.77866233 0.00000000 18 0.00000000 0.00000000 2.22775796 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.49834808 2 -0.04607639 3 -0.01389769 4 0.06169494 5 0.09615362 6 0.09615362 7 0.24494320 8 0.29470872 9 0.29470872 10 0.37764193 11 0.46237016 12 0.90071577 13 1.19695299 14 1.19695299 15 1.64163191 16 1.81769760 17 1.81769760 18 3.19714679 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9675999206 au GIC Ensemble energy: -0.8653373369 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1956908317 au Kinetic energy state 2: 0.4790973000 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7219369585 au Potential energy state 2: -1.4178835630 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3739337179 au Hartree energy state 2: 0.4719308607 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6229901941 au Exchange energy state 2: -0.1173684388 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0804497782 au Correlation energy state 2: -0.0442870729 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0338989268 au c ensemble derivative state 1: -0.0016970381 au xc ensemble derivative state 1: 0.0322018886 au x ensemble derivative state 2: -0.1167629700 au c ensemble derivative state 2: 0.0058453536 au xc ensemble derivative state 2: -0.1109176164 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1092647784 au Individual energy state 2: -0.0251428162 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0841219622 au x energy contribution : 0.5056217553 au c energy contribution : 0.0361627053 au xc energy contribution : 0.5417844606 au x ensemble derivative : -0.1506618968 au c ensemble derivative : 0.0075423917 au xc ensemble derivative : -0.1431195051 au ------------------------------------------------- Excitation energy 1 -> 2: 29.5004612069 eV x energy contribution : 13.7586687632 eV c energy contribution : 0.9840373337 eV xc energy contribution : 14.7427060969 eV x ensemble derivative : -4.0997190327 eV c ensemble derivative : 0.2052389333 eV xc ensemble derivative : -3.8944800994 eV ------------------------------------------------- Total CPU time for GOC-RKS = 8.965 seconds