****************************************** * 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 0.57500000 2 0.42500000 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 0.001355 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.034555 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 | 2.9977553373 | -0.5587799949 | -0.0887657755 | 0.084323 | 2.000006 | | 2 | -0.7512703953 | -0.3815362752 | -0.0765661502 | 0.040657 | 2.000000 | | 3 | -0.7582403243 | -0.4273669117 | -0.0813499542 | 0.007475 | 2.000001 | | 4 | -0.7588415723 | -0.4144078551 | -0.0798482698 | 0.001371 | 2.000001 | | 5 | -0.7588594471 | -0.4162662502 | -0.0800537516 | 0.000024 | 2.000001 | | 6 | -0.7588594571 | -0.4162922414 | -0.0800561808 | 0.000004 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8975830555 au Kinetic energy: 0.9935208854 au Potential energy: -2.8911039409 au ------------------------------------------------- Two-electron energy: 0.4244378841 au Coulomb energy: 0.9207863063 au Exchange energy: -0.4162922414 au Correlation energy: -0.0800561808 au ------------------------------------------------- Electronic energy: -1.4731451714 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.7588594571 au ------------------------------------------------- KS HOMO energy: -15.286358 eV KS LUMO energy: -1.842463 eV KS HOMO-LUMO gap: 13.443895 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.76944311 -0.43345195 0.23894245 0.40835981 0.00000000 2 -0.12032830 -0.77619663 0.15485188 4.93688000 0.00000000 3 -0.00458430 -1.97592314 -0.60247781 -4.80041284 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 0.03992048 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00467897 6 -0.02997157 0.03715793 0.01744837 -0.04767145 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.49463086 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.05797428 9 0.00940684 0.06891893 0.05343639 0.86155614 0.00000000 10 -0.76944311 0.43345195 0.23894245 -0.40835981 0.00000000 11 -0.12032830 0.77619663 0.15485188 -4.93688000 0.00000000 12 -0.00458430 1.97592314 -0.60247781 4.80041284 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.03992048 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00467897 15 0.02997157 0.03715793 -0.01744837 -0.04767145 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.49463086 17 0.00000000 0.00000000 0.00000000 0.00000000 -0.05797428 18 -0.00940684 0.06891893 -0.05343639 0.86155614 0.00000000 6 7 8 9 10 1 0.00000000 -0.39193376 0.00000000 0.00000000 0.61479312 2 0.00000000 0.93157816 0.00000000 0.00000000 -28.90513113 3 0.00000000 -0.50041635 0.00000000 0.00000000 3.15479100 4 0.00467897 0.00000000 -0.00596036 -0.00013975 0.00000000 5 0.03992048 0.00000000 -0.00013975 0.00596036 0.00000000 6 0.00000000 -0.01971875 0.00000000 0.00000000 0.00944928 7 0.05797428 0.00000000 1.97219412 0.04624006 0.00000000 8 0.49463086 0.00000000 0.04624006 -1.97219412 0.00000000 9 0.00000000 -1.15273096 0.00000000 0.00000000 -7.18469590 10 0.00000000 -0.39193376 0.00000000 0.00000000 -0.61479312 11 0.00000000 0.93157816 0.00000000 0.00000000 28.90513113 12 0.00000000 -0.50041635 0.00000000 0.00000000 -3.15479100 13 0.00467897 0.00000000 0.00596036 0.00013975 0.00000000 14 0.03992048 0.00000000 0.00013975 -0.00596036 0.00000000 15 0.00000000 0.01971875 0.00000000 0.00000000 0.00944928 16 0.05797428 0.00000000 -1.97219412 -0.04624006 0.00000000 17 0.49463086 0.00000000 -0.04624006 1.97219412 0.00000000 18 0.00000000 1.15273096 0.00000000 0.00000000 -7.18469590 11 12 13 14 15 1 -1.29976481 1.60001712 0.00000000 0.00000000 0.72061164 2 0.59538316 26.34400822 0.00000000 0.00000000 -0.43104280 3 -0.20584407 -0.81885764 0.00000000 0.00000000 0.15231055 4 0.00000000 0.00000000 -0.15736170 -0.64970308 0.00000000 5 0.00000000 0.00000000 -0.64970308 0.15736170 0.00000000 6 -0.01815266 -0.42122468 0.00000000 0.00000000 -0.76277221 7 0.00000000 0.00000000 0.07780963 0.32125452 0.00000000 8 0.00000000 0.00000000 0.32125452 -0.07780963 0.00000000 9 1.05100401 7.42396206 0.00000000 0.00000000 0.48521326 10 -1.29976481 -1.60001712 0.00000000 0.00000000 0.72061164 11 0.59538316 -26.34400822 0.00000000 0.00000000 -0.43104280 12 -0.20584407 0.81885764 0.00000000 0.00000000 0.15231055 13 0.00000000 0.00000000 -0.15736170 -0.64970308 0.00000000 14 0.00000000 0.00000000 -0.64970308 0.15736170 0.00000000 15 0.01815266 -0.42122468 0.00000000 0.00000000 0.76277221 16 0.00000000 0.00000000 0.07780963 0.32125452 0.00000000 17 0.00000000 0.00000000 0.32125452 -0.07780963 0.00000000 18 -1.05100401 7.42396206 0.00000000 0.00000000 -0.48521326 16 17 18 1 0.00000000 0.00000000 -4.39161285 2 0.00000000 0.00000000 8.34619340 3 0.00000000 0.00000000 -0.46164583 4 1.06483100 0.09763356 0.00000000 5 -0.09763356 1.06483100 0.00000000 6 0.00000000 0.00000000 -2.16960206 7 -0.78598182 -0.07206608 0.00000000 8 0.07206608 -0.78598182 0.00000000 9 0.00000000 0.00000000 2.26814376 10 0.00000000 0.00000000 4.39161285 11 0.00000000 0.00000000 -8.34619340 12 0.00000000 0.00000000 0.46164583 13 -1.06483100 -0.09763356 0.00000000 14 0.09763356 -1.06483100 0.00000000 15 0.00000000 0.00000000 -2.16960206 16 0.78598182 0.07206608 0.00000000 17 -0.07206608 0.78598182 0.00000000 18 0.00000000 0.00000000 2.26814376 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.56176330 2 -0.06770926 3 -0.02409857 4 0.04741130 5 0.06980699 6 0.06980699 7 0.22455424 8 0.27311383 9 0.27311383 10 0.35481400 11 0.43197897 12 0.86193975 13 1.14272199 14 1.14272199 15 1.58890463 16 1.76880478 17 1.76880478 18 3.14128408 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.7588594571 au GIC Ensemble energy: -0.6319606460 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2560930590 au Kinetic energy state 2: 0.6382761800 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7951330685 au Potential energy state 2: -1.6680057095 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4112868613 au Hartree energy state 2: 0.5557533464 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5765590092 au Exchange energy state 2: -0.1994607319 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0949946073 au Correlation energy state 2: -0.0598453685 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: -1.0850210504 au Individual energy state 2: -0.0189965693 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0660244812 au x energy contribution : 0.3770982772 au c energy contribution : 0.0351492389 au xc energy contribution : 0.4122475161 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 29.0080036637 eV x energy contribution : 10.2613667896 eV c energy contribution : 0.9564595068 eV xc energy contribution : 11.2178262963 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 = 5.395 seconds