****************************************** * 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 1.00000000 2 0.00000000 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 0.001167 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.027388 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 | 5.2327078176 | -0.9464625542 | -0.1155891503 | 0.114869 | 2.000011 | | 2 | -1.0839458118 | -0.4634635635 | -0.0861599653 | 0.142292 | 2.000001 | | 3 | -1.1106784938 | -0.4953616734 | -0.0890109580 | 0.096947 | 2.000001 | | 4 | -1.1318154853 | -0.5551364267 | -0.0939771428 | 0.003715 | 2.000001 | | 5 | -1.1318559984 | -0.5578973475 | -0.0942017650 | 0.000102 | 2.000001 | | 6 | -1.1318560054 | -0.5578717842 | -0.0941999686 | 0.000009 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.4907961172 au Kinetic energy: 1.0733043760 au Potential energy: -3.5641004932 au ------------------------------------------------- Two-electron energy: 0.6446543975 au Coulomb energy: 1.2967261503 au Exchange energy: -0.5578717842 au Correlation energy: -0.0941999686 au ------------------------------------------------- Electronic energy: -1.8461417197 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.1318560054 au ------------------------------------------------- KS HOMO energy: -10.192668 eV KS LUMO energy: 0.326039 eV KS HOMO-LUMO gap: 10.518708 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.68692170 0.24564601 -0.21360987 -0.37342362 0.00000000 2 0.17042968 -0.06240918 -0.25745786 -6.97652122 0.00000000 3 0.01356855 3.11509901 0.64768357 4.35871298 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 0.01305543 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00879389 6 0.01736099 -0.02103308 -0.01370031 0.05157632 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.42280719 8 0.00000000 0.00000000 0.00000000 0.00000000 0.28479492 9 -0.00873902 -0.18240381 0.01763239 -1.28535163 0.00000000 10 0.68690065 -0.24566575 -0.21358326 0.37343225 0.00000000 11 0.17043260 0.06239465 -0.25746732 6.97651936 0.00000000 12 0.01356776 -3.11505933 0.64785423 -4.35871569 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.01305404 14 0.00000000 0.00000000 0.00000000 0.00000000 0.00879296 15 -0.01736254 -0.02103073 0.01370251 0.05157398 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.42278050 17 0.00000000 0.00000000 0.00000000 0.00000000 0.28477693 18 0.00873432 -0.18239339 -0.01761593 -1.28536578 0.00000000 6 7 8 9 10 1 0.00000000 -0.36584874 0.00000000 0.00000000 0.52227730 2 0.00000000 0.87339861 0.00000000 0.00000000 -30.23396139 3 0.00000000 -0.43543647 0.00000000 0.00000000 2.89784637 4 0.00879389 0.00000000 -0.01815183 -0.00127612 0.00000000 5 -0.01305543 0.00000000 0.00127612 -0.01815183 0.00000000 6 0.00000000 -0.00584295 0.00000000 0.00000000 0.02600260 7 0.28479492 0.00000000 1.97675463 0.13897119 0.00000000 8 -0.42280719 0.00000000 -0.13897119 1.97675463 0.00000000 9 0.00000000 -1.23215597 0.00000000 0.00000000 -7.62900192 10 0.00000000 -0.36582832 0.00000000 0.00000000 -0.52224232 11 0.00000000 0.87360681 0.00000000 0.00000000 30.23394015 12 0.00000000 -0.43546096 0.00000000 0.00000000 -2.89783730 13 0.00879296 0.00000000 0.01815205 0.00127614 0.00000000 14 -0.01305404 0.00000000 -0.00127614 0.01815205 0.00000000 15 0.00000000 0.00584452 0.00000000 0.00000000 0.02600526 16 0.28477693 0.00000000 -1.97676348 -0.13897182 0.00000000 17 -0.42278050 0.00000000 0.13897182 -1.97676348 0.00000000 18 0.00000000 1.23210506 0.00000000 0.00000000 -7.62897663 11 12 13 14 15 1 -1.37328005 -1.57882485 0.00000000 0.00000000 0.68861375 2 0.64779420 -24.44932929 0.00000000 0.00000000 -0.40979498 3 -0.22118192 0.69394400 0.00000000 0.00000000 0.14367619 4 0.00000000 0.00000000 -0.21701240 -0.63337215 0.00000000 5 0.00000000 0.00000000 -0.63337215 0.21701240 0.00000000 6 -0.01290522 0.46482390 0.00000000 0.00000000 -0.76358286 7 0.00000000 0.00000000 0.10117165 0.29527947 0.00000000 8 0.00000000 0.00000000 0.29527947 -0.10117165 0.00000000 9 0.96462673 -6.93296633 0.00000000 0.00000000 0.47166997 10 -1.37327863 1.57883932 0.00000000 0.00000000 0.68864953 11 0.64883121 24.44932167 0.00000000 0.00000000 -0.40977753 12 -0.22126534 -0.69394141 0.00000000 0.00000000 0.14367877 13 0.00000000 0.00000000 -0.21700752 -0.63335791 0.00000000 14 0.00000000 0.00000000 -0.63335791 0.21700752 0.00000000 15 0.01290859 0.46481886 0.00000000 0.00000000 0.76357481 16 0.00000000 0.00000000 0.10116769 0.29526790 0.00000000 17 0.00000000 0.00000000 0.29526790 -0.10116769 0.00000000 18 -0.96489712 -6.93296223 0.00000000 0.00000000 -0.47167689 16 17 18 1 0.00000000 0.00000000 -4.42873272 2 0.00000000 0.00000000 7.97562330 3 0.00000000 0.00000000 -0.45103679 4 1.06617570 0.07975626 0.00000000 5 -0.07975626 1.06617570 0.00000000 6 0.00000000 0.00000000 -2.16067118 7 -0.76451679 -0.05719039 0.00000000 8 0.05719039 -0.76451679 0.00000000 9 0.00000000 0.00000000 2.16186988 10 0.00000000 0.00000000 4.42873098 11 0.00000000 0.00000000 -7.97562231 12 0.00000000 0.00000000 0.45103646 13 -1.06618512 -0.07975697 0.00000000 14 0.07975697 -1.06618512 0.00000000 15 0.00000000 0.00000000 -2.16067511 16 0.76452022 0.05719064 0.00000000 17 -0.05719064 0.76452022 0.00000000 18 0.00000000 0.00000000 2.16187175 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.37457365 2 0.01198172 3 0.02740596 4 0.12145824 5 0.15014702 6 0.15014702 7 0.30359098 8 0.34557850 9 0.34557850 10 0.43744614 11 0.53252226 12 0.99383861 13 1.30738712 14 1.30738712 15 1.75367748 16 1.92107853 17 1.92107853 18 3.31506424 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.1318560054 au GIC Ensemble energy: -1.1318560054 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.0733043760 au Kinetic energy state 2: 0.3404263590 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.5641004932 au Potential energy state 2: -1.1821274766 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.2967261503 au Hartree energy state 2: 0.4072259566 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5578717842 au Exchange energy state 2: 0.0163966816 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0941999686 au Correlation energy state 2: -0.0280964023 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: -1.1318560054 au Individual energy state 2: 0.2681108326 au ------------------------------------------------- Excitation energy 1 -> 2: 1.3999668380 au x energy contribution : 0.5742684658 au c energy contribution : 0.0661035663 au xc energy contribution : 0.6403720321 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 38.0950380444 eV x energy contribution : 15.6266409026 eV c energy contribution : 1.7987696604 eV xc energy contribution : 17.4254105631 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 = 3.910 seconds