****************************************** * 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 0.70000000 2 0.30000000 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 0.000851 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.016878 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: 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 | 3.6694904115 | -0.6595720642 | -0.0955816494 | 0.086940 | 2.000007 | | 2 | -0.8629142941 | -0.3977677056 | -0.0778490778 | 0.065535 | 2.000000 | | 3 | -0.8782680195 | -0.4410486513 | -0.0821807984 | 0.010615 | 2.000001 | | 4 | -0.8787294861 | -0.4473231501 | -0.0826573663 | 0.000356 | 2.000001 | | 5 | -0.8787312258 | -0.4479730906 | -0.0827263772 | 0.000124 | 2.000001 | | 6 | -0.8787312903 | -0.4478540641 | -0.0827136356 | 0.000007 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.0611847752 au Kinetic energy: 1.0046362753 au Potential energy: -3.0658210506 au ------------------------------------------------- Two-electron energy: 0.4681677706 au Coulomb energy: 0.9987354703 au Exchange energy: -0.4478540641 au Correlation energy: -0.0827136356 au ------------------------------------------------- Electronic energy: -1.5930170046 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8787312903 au ------------------------------------------------- KS HOMO energy: -14.077359 eV KS LUMO energy: -1.446954 eV KS HOMO-LUMO gap: 12.630405 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.75009209 -0.36882772 0.22586666 0.41157337 0.00000000 2 -0.13315336 -0.48033057 0.18398891 5.51732467 0.00000000 3 -0.00583601 -2.40006945 -0.61573590 -4.66081769 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 0.01589625 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.02993828 6 -0.02652082 0.03179170 0.01602575 -0.04998984 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.23499984 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.44258809 9 0.00922317 0.11125501 0.04046322 0.97430988 0.00000000 10 -0.75009172 0.36882828 0.22586507 -0.41157385 0.00000000 11 -0.13315219 0.48033128 0.18399316 -5.51732471 0.00000000 12 -0.00583605 2.40006775 -0.61573759 4.66081833 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.01589625 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.02993828 15 0.02652083 0.03179164 -0.01602582 -0.04998980 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.23499939 17 0.00000000 0.00000000 0.00000000 0.00000000 -0.44258723 18 -0.00922345 0.11125510 -0.04046544 0.97431012 0.00000000 6 7 8 9 10 1 0.00000000 0.38134740 0.00000000 0.00000000 0.59096072 2 0.00000000 -0.91592418 0.00000000 0.00000000 -29.29974612 3 0.00000000 0.48320984 0.00000000 0.00000000 3.07841289 4 0.02993828 0.00000000 -0.00945433 0.00098168 0.00000000 5 0.01589625 0.00000000 0.00098168 0.00945433 0.00000000 6 0.00000000 0.01543600 0.00000000 0.00000000 0.01367267 7 0.44258809 0.00000000 1.96477736 -0.20400971 0.00000000 8 0.23499984 0.00000000 -0.20400971 -1.96477736 0.00000000 9 0.00000000 1.17899867 0.00000000 0.00000000 -7.31413848 10 0.00000000 0.38134721 0.00000000 0.00000000 -0.59095968 11 0.00000000 -0.91592428 0.00000000 0.00000000 29.29974556 12 0.00000000 0.48321107 0.00000000 0.00000000 -3.07841252 13 0.02993828 0.00000000 0.00945429 -0.00098167 0.00000000 14 0.01589625 0.00000000 -0.00098167 -0.00945429 0.00000000 15 0.00000000 -0.01543599 0.00000000 0.00000000 0.01367270 16 0.44258723 0.00000000 -1.96477759 0.20400973 0.00000000 17 0.23499939 0.00000000 0.20400973 1.96477759 0.00000000 18 0.00000000 -1.17899865 0.00000000 0.00000000 -7.31413751 11 12 13 14 15 1 -1.32108542 1.59571414 0.00000000 0.00000000 0.71208973 2 0.61283262 25.82864191 0.00000000 0.00000000 -0.42484457 3 -0.20948310 -0.78381381 0.00000000 0.00000000 0.14981773 4 0.00000000 0.00000000 -0.15640437 -0.65029314 0.00000000 5 0.00000000 0.00000000 -0.65029314 0.15640437 0.00000000 6 -0.01729747 -0.43341497 0.00000000 0.00000000 -0.76304976 7 0.00000000 0.00000000 0.07619580 0.31680449 0.00000000 8 0.00000000 0.00000000 0.31680449 -0.07619580 0.00000000 9 1.02424031 7.29120583 0.00000000 0.00000000 0.48055958 10 -1.32108558 -1.59571440 0.00000000 0.00000000 0.71209012 11 0.61286303 -25.82864178 0.00000000 0.00000000 -0.42484446 12 -0.20948621 0.78381371 0.00000000 0.00000000 0.14981783 13 0.00000000 0.00000000 -0.15640431 -0.65029292 0.00000000 14 0.00000000 0.00000000 -0.65029292 0.15640431 0.00000000 15 0.01729753 -0.43341491 0.00000000 0.00000000 0.76304968 16 0.00000000 0.00000000 0.07619578 0.31680441 0.00000000 17 0.00000000 0.00000000 0.31680441 -0.07619578 0.00000000 18 -1.02424805 7.29120566 0.00000000 0.00000000 -0.48055964 16 17 18 1 0.00000000 0.00000000 -4.40204068 2 0.00000000 0.00000000 8.23906239 3 0.00000000 0.00000000 -0.45830563 4 1.05505362 0.17379378 0.00000000 5 -0.17379378 1.05505362 0.00000000 6 0.00000000 0.00000000 -2.16721034 7 -0.77232943 -0.12722202 0.00000000 8 0.12722202 -0.77232943 0.00000000 9 0.00000000 0.00000000 2.23754757 10 0.00000000 0.00000000 4.40204069 11 0.00000000 0.00000000 -8.23906238 12 0.00000000 0.00000000 0.45830562 13 -1.05505376 -0.17379380 0.00000000 14 0.17379380 -1.05505376 0.00000000 15 0.00000000 0.00000000 -2.16721039 16 0.77232950 0.12722203 0.00000000 17 -0.12722203 0.77232950 0.00000000 18 0.00000000 0.00000000 2.23754760 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.51733342 2 -0.05317458 3 -0.01818310 4 0.05644139 5 0.08634587 6 0.08634587 7 0.23740755 8 0.28624986 9 0.28624986 10 0.36960599 11 0.45184254 12 0.88874555 13 1.17977419 14 1.17977419 15 1.62571314 16 1.80251170 17 1.80251170 18 3.18109427 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8787312903 au GIC Ensemble energy: -0.7600533123 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2110011514 au Kinetic energy state 2: 0.5231182312 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7409335864 au Potential energy state 2: -1.4905584670 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3837673263 au Hartree energy state 2: 0.4959210665 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5792215778 au Exchange energy state 2: -0.1413298654 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0952782655 au Correlation energy state 2: -0.0533961659 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: -1.1063792377 au Individual energy state 2: 0.0480405136 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1544197513 au x energy contribution : 0.4378917124 au c energy contribution : 0.0418820996 au xc energy contribution : 0.4797738120 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 31.4133614815 eV x energy contribution : 11.9156404221 eV c energy contribution : 1.1396699787 eV xc energy contribution : 13.0553104007 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 = 4.487 seconds