****************************************** * 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 0.60000000 2 0.40000000 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 0.001685 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.029993 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.012 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 | 3.0768857875 | -0.6511900997 | -0.0650810110 | 0.079359 | 2.000006 | | 2 | -0.8084269056 | -0.4462583288 | -0.0575706097 | 0.042140 | 2.000000 | | 3 | -0.8155374159 | -0.4954142533 | -0.0604090512 | 0.005886 | 2.000001 | | 4 | -0.8159149695 | -0.4841464694 | -0.0596622650 | 0.001142 | 2.000001 | | 5 | -0.8159243491 | -0.4856395514 | -0.0597520515 | 0.000029 | 2.000001 | | 6 | -0.8159243631 | -0.4856817067 | -0.0597541956 | 0.000001 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9419717944 au Kinetic energy: 1.0289933363 au Potential energy: -2.9709651308 au ------------------------------------------------- Two-electron energy: 0.4117617170 au Coulomb energy: 0.9571976194 au Exchange energy: -0.4856817067 au Correlation energy: -0.0597541956 au ------------------------------------------------- Electronic energy: -1.5302100774 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8159243631 au ------------------------------------------------- KS HOMO energy: -15.544395 eV KS LUMO energy: -1.950308 eV KS HOMO-LUMO gap: 13.594087 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.77682272 0.44982082 0.23957600 0.40889476 0.00000000 2 -0.11633182 0.74178612 0.14781685 4.78208063 0.00000000 3 -0.00444571 1.89363471 -0.59897201 -4.81987907 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03629995 5 0.00000000 0.00000000 0.00000000 0.00000000 0.02093825 6 -0.03001560 -0.03877018 0.01759228 -0.04783769 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.43066090 8 0.00000000 0.00000000 0.00000000 0.00000000 0.24841040 9 0.01143912 -0.08329175 0.06069460 0.83129921 0.00000000 10 -0.77682272 -0.44982082 0.23957600 -0.40889476 0.00000000 11 -0.11633182 -0.74178612 0.14781685 -4.78208063 0.00000000 12 -0.00444571 -1.89363471 -0.59897201 4.81987907 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.03629995 14 0.00000000 0.00000000 0.00000000 0.00000000 0.02093825 15 0.03001560 -0.03877018 -0.01759228 -0.04783769 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.43066090 17 0.00000000 0.00000000 0.00000000 0.00000000 0.24841040 18 -0.01143912 -0.08329175 -0.06069460 0.83129921 0.00000000 6 7 8 9 10 1 0.00000000 0.39150542 0.00000000 0.00000000 0.62116290 2 0.00000000 -0.93398086 0.00000000 0.00000000 -28.76123727 3 0.00000000 0.50489537 0.00000000 0.00000000 3.17244129 4 0.02093825 0.00000000 -0.00498851 0.00069040 0.00000000 5 0.03629995 0.00000000 0.00069040 0.00498851 0.00000000 6 0.00000000 0.02046974 0.00000000 0.00000000 0.00758578 7 0.24841040 0.00000000 1.95343242 -0.27035267 0.00000000 8 0.43066090 0.00000000 -0.27035267 -1.95343242 0.00000000 9 0.00000000 1.14890818 0.00000000 0.00000000 -7.13829804 10 0.00000000 0.39150542 0.00000000 0.00000000 -0.62116290 11 0.00000000 -0.93398086 0.00000000 0.00000000 28.76123727 12 0.00000000 0.50489537 0.00000000 0.00000000 -3.17244129 13 0.02093825 0.00000000 0.00498851 -0.00069040 0.00000000 14 0.03629995 0.00000000 -0.00069040 -0.00498851 0.00000000 15 0.00000000 -0.02046974 0.00000000 0.00000000 0.00758578 16 0.24841040 0.00000000 -1.95343242 0.27035267 0.00000000 17 0.43066090 0.00000000 0.27035267 1.95343242 0.00000000 18 0.00000000 -1.14890818 0.00000000 0.00000000 -7.13829804 11 12 13 14 15 1 -1.29509647 1.60010412 0.00000000 0.00000000 0.72112164 2 0.59336259 26.51980217 0.00000000 0.00000000 -0.43219503 3 -0.20474759 -0.83020768 0.00000000 0.00000000 0.15283712 4 0.00000000 0.00000000 -0.21071356 -0.63429964 0.00000000 5 0.00000000 0.00000000 -0.63429964 0.21071356 0.00000000 6 -0.01805311 -0.41780921 0.00000000 0.00000000 -0.76274975 7 0.00000000 0.00000000 0.10460836 0.31489691 0.00000000 8 0.00000000 0.00000000 0.31489691 -0.10460836 0.00000000 9 1.05421377 7.46894673 0.00000000 0.00000000 0.48641810 10 -1.29509647 -1.60010412 0.00000000 0.00000000 0.72112164 11 0.59336259 -26.51980217 0.00000000 0.00000000 -0.43219503 12 -0.20474759 0.83020768 0.00000000 0.00000000 0.15283712 13 0.00000000 0.00000000 -0.21071356 -0.63429964 0.00000000 14 0.00000000 0.00000000 -0.63429964 0.21071356 0.00000000 15 0.01805311 -0.41780921 0.00000000 0.00000000 0.76274975 16 0.00000000 0.00000000 0.10460836 0.31489691 0.00000000 17 0.00000000 0.00000000 0.31489691 -0.10460836 0.00000000 18 -1.05421377 7.46894673 0.00000000 0.00000000 -0.48641810 16 17 18 1 0.00000000 0.00000000 -4.38898814 2 0.00000000 0.00000000 8.37975930 3 0.00000000 0.00000000 -0.46246246 4 1.06563458 0.08849002 0.00000000 5 -0.08849002 1.06563458 0.00000000 6 0.00000000 0.00000000 -2.17023783 7 -0.78827357 -0.06545803 0.00000000 8 0.06545803 -0.78827357 0.00000000 9 0.00000000 0.00000000 2.27774292 10 0.00000000 0.00000000 4.38898814 11 0.00000000 0.00000000 -8.37975930 12 0.00000000 0.00000000 0.46246246 13 -1.06563458 -0.08849002 0.00000000 14 0.08849002 -1.06563458 0.00000000 15 0.00000000 0.00000000 -2.17023783 16 0.78827357 0.06545803 0.00000000 17 -0.06545803 0.78827357 0.00000000 18 0.00000000 0.00000000 2.27774292 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.57124600 2 -0.07167252 3 -0.02453850 4 0.04503019 5 0.06933252 6 0.06933252 7 0.22125301 8 0.27190674 9 0.27190674 10 0.35210924 11 0.42973664 12 0.85407746 13 1.13655870 14 1.13655870 15 1.57975250 16 1.76180055 17 1.76180055 18 3.12985682 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8159243631 au GIC Ensemble energy: -0.6939786449 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2692851902 au Kinetic energy state 2: 0.6685555556 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8103301715 au Potential energy state 2: -1.7119175697 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4184244026 au Hartree energy state 2: 0.5705800171 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6572915126 au Exchange energy state 2: -0.2282669979 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0687110218 au Correlation energy state 2: -0.0466772333 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0546489461 au c ensemble derivative state 1: -0.0027867955 au xc ensemble derivative state 1: 0.0518621507 au x ensemble derivative state 2: -0.0819734192 au c ensemble derivative state 2: 0.0041801932 au xc ensemble derivative state 2: -0.0777932260 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0824752482 au Individual energy state 2: -0.1112337400 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9712415082 au x energy contribution : 0.4290245147 au c energy contribution : 0.0220337885 au xc energy contribution : 0.4510583032 au x ensemble derivative : -0.1366223653 au c ensemble derivative : 0.0069669886 au xc ensemble derivative : -0.1296553767 au ------------------------------------------------- Excitation energy 1 -> 2: 26.4288275975 eV x energy contribution : 11.6743516823 eV c energy contribution : 0.5995699236 eV xc energy contribution : 12.2739216059 eV x ensemble derivative : -3.7176839222 eV c ensemble derivative : 0.1895814172 eV xc ensemble derivative : -3.5281025051 eV ------------------------------------------------- Total CPU time for GOC-RKS = 7.823 seconds