****************************************** * 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 0.87500000 2 0.12500000 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 0.000723 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.015886 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: 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 | 4.5552028648 | -0.8490183024 | -0.0965725235 | 0.102633 | 2.000009 | | 2 | -1.0124686579 | -0.4523696918 | -0.0751962294 | 0.106744 | 2.000000 | | 3 | -1.0344423482 | -0.4847452795 | -0.0776717360 | 0.061680 | 2.000001 | | 4 | -1.0452064872 | -0.5282987143 | -0.0808826703 | 0.000212 | 2.000001 | | 5 | -1.0452071344 | -0.5286933235 | -0.0809176049 | 0.000176 | 2.000001 | | 6 | -1.0452072063 | -0.5285731153 | -0.0809085942 | 0.000008 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.3072446502 au Kinetic energy: 1.0490768931 au Potential energy: -3.3563215433 au ------------------------------------------------- Two-electron energy: 0.5477517296 au Coulomb energy: 1.1572334390 au Exchange energy: -0.5285731153 au Correlation energy: -0.0809085942 au ------------------------------------------------- Electronic energy: -1.7594929206 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0452072063 au ------------------------------------------------- KS HOMO energy: -12.176025 eV KS LUMO energy: -0.760582 eV KS HOMO-LUMO gap: 11.415442 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.72114874 0.28184529 -0.20883049 0.40909393 0.00000000 2 0.15102282 -0.17298976 -0.22899846 6.40328100 0.00000000 3 0.00915175 3.03671417 0.63578951 -4.36583457 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01298590 5 0.00000000 0.00000000 0.00000000 0.00000000 0.02122638 6 0.02157262 -0.02374417 -0.01454015 -0.05299038 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.26377794 8 0.00000000 0.00000000 0.00000000 0.00000000 0.43116395 9 -0.00922052 -0.21695789 -0.01232513 1.15563353 0.00000000 10 0.72114874 -0.28184529 -0.20883049 -0.40909394 0.00000000 11 0.15102282 0.17298976 -0.22899846 -6.40328100 0.00000000 12 0.00915175 -3.03671417 0.63578951 4.36583457 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01298590 14 0.00000000 0.00000000 0.00000000 0.00000000 0.02122638 15 -0.02157262 -0.02374417 0.01454015 -0.05299038 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.26377794 17 0.00000000 0.00000000 0.00000000 0.00000000 0.43116395 18 0.00922052 -0.21695789 0.01232513 1.15563353 0.00000000 6 7 8 9 10 1 0.00000000 0.37306685 0.00000000 0.00000000 0.55793342 2 0.00000000 -0.89382632 0.00000000 0.00000000 -29.77873748 3 0.00000000 0.45618483 0.00000000 0.00000000 2.95845439 4 0.02122638 0.00000000 0.01408344 0.00008426 0.00000000 5 0.01298590 0.00000000 -0.00008426 0.01408344 0.00000000 6 0.00000000 0.00996161 0.00000000 0.00000000 0.01994704 7 0.43116395 0.00000000 -1.97863878 -0.01183828 0.00000000 8 0.26377794 0.00000000 0.01183828 -1.97863878 0.00000000 9 0.00000000 1.20882084 0.00000000 0.00000000 -7.47726824 10 0.00000000 0.37306685 0.00000000 0.00000000 -0.55793342 11 0.00000000 -0.89382632 0.00000000 0.00000000 29.77873748 12 0.00000000 0.45618483 0.00000000 0.00000000 -2.95845439 13 0.02122638 0.00000000 -0.01408344 -0.00008426 0.00000000 14 0.01298590 0.00000000 0.00008426 -0.01408344 0.00000000 15 0.00000000 -0.00996161 0.00000000 0.00000000 0.01994704 16 0.43116395 0.00000000 1.97863878 0.01183828 0.00000000 17 0.26377794 0.00000000 -0.01183828 1.97863878 0.00000000 18 0.00000000 -1.20882084 0.00000000 0.00000000 -7.47726824 11 12 13 14 15 1 -1.34872630 -1.58791372 0.00000000 0.00000000 0.69965048 2 0.63163169 -25.11515597 0.00000000 0.00000000 -0.41646441 3 -0.21250502 0.73762574 0.00000000 0.00000000 0.14632941 4 0.00000000 0.00000000 -0.29583223 -0.60029695 0.00000000 5 0.00000000 0.00000000 -0.60029695 0.29583223 0.00000000 6 -0.01532707 0.44954155 0.00000000 0.00000000 -0.76336858 7 0.00000000 0.00000000 0.14103873 0.28619301 0.00000000 8 0.00000000 0.00000000 0.28619301 -0.14103873 0.00000000 9 0.99229121 -7.10682029 0.00000000 0.00000000 0.47502353 10 -1.34872630 1.58791372 0.00000000 0.00000000 0.69965048 11 0.63163169 25.11515597 0.00000000 0.00000000 -0.41646441 12 -0.21250502 -0.73762574 0.00000000 0.00000000 0.14632941 13 0.00000000 0.00000000 -0.29583223 -0.60029695 0.00000000 14 0.00000000 0.00000000 -0.60029695 0.29583223 0.00000000 15 0.01532707 0.44954155 0.00000000 0.00000000 0.76336858 16 0.00000000 0.00000000 0.14103873 0.28619301 0.00000000 17 0.00000000 0.00000000 0.28619301 -0.14103873 0.00000000 18 -0.99229121 -7.10682029 0.00000000 0.00000000 -0.47502353 16 17 18 1 0.00000000 0.00000000 -4.41580942 2 0.00000000 0.00000000 8.09761608 3 0.00000000 0.00000000 -0.45376000 4 1.06891454 0.02561760 0.00000000 5 -0.02561760 1.06891454 0.00000000 6 0.00000000 0.00000000 -2.16390588 7 -0.77404978 -0.01855088 0.00000000 8 0.01855088 -0.77404978 0.00000000 9 0.00000000 0.00000000 2.19717506 10 0.00000000 0.00000000 4.41580942 11 0.00000000 0.00000000 -8.09761608 12 0.00000000 0.00000000 0.45376000 13 -1.06891454 -0.02561760 0.00000000 14 0.02561760 -1.06891454 0.00000000 15 0.00000000 0.00000000 -2.16390588 16 0.77404978 0.01855088 0.00000000 17 -0.01855088 0.77404978 0.00000000 18 0.00000000 0.00000000 2.19717506 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.44746065 2 -0.02795089 3 -0.00296618 4 0.07908953 5 0.11717223 6 0.11717223 7 0.26567984 8 0.31365029 9 0.31365029 10 0.39873956 11 0.48854404 12 0.93678927 13 1.24127153 14 1.24127153 15 1.68650500 16 1.85879888 17 1.85879888 18 3.24495168 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0452072063 au GIC Ensemble energy: -0.9754009487 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1450262439 au Kinetic energy state 2: 0.3774314378 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6582492721 au Potential energy state 2: -1.2428274420 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3423851330 au Hartree energy state 2: 0.4199680514 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5967553645 au Exchange energy state 2: -0.0512973709 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0868221629 au Correlation energy state 2: -0.0398600216 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0201442781 au c ensemble derivative state 1: -0.0010112516 au xc ensemble derivative state 1: 0.0191330265 au x ensemble derivative state 2: -0.1410099466 au c ensemble derivative state 2: 0.0070787613 au xc ensemble derivative state 2: -0.1339311853 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1209966819 au Individual energy state 2: 0.0437691836 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1647658655 au x energy contribution : 0.5454579936 au c energy contribution : 0.0469621414 au xc energy contribution : 0.5924201350 au x ensemble derivative : -0.1611542247 au c ensemble derivative : 0.0080900129 au xc ensemble derivative : -0.1530642118 au ------------------------------------------------- Excitation energy 1 -> 2: 31.6948935904 eV x energy contribution : 14.8426680223 eV c energy contribution : 1.2779049568 eV xc energy contribution : 16.1205729791 eV x ensemble derivative : -4.3852298167 eV c ensemble derivative : 0.2201404637 eV xc ensemble derivative : -4.1650893530 eV ------------------------------------------------- Total CPU time for GOC-RKS = 7.859 seconds