****************************************** * 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 0.77500000 2 0.22500000 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 0.001339 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.018623 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 | 4.0387790402 | -0.7238637766 | -0.0999630405 | 0.094135 | 2.000008 | | 2 | -0.9243740387 | -0.4111621209 | -0.0792584960 | 0.082544 | 2.000000 | | 3 | -0.9435146804 | -0.4478341140 | -0.0827419287 | 0.031509 | 2.000001 | | 4 | -0.9468629593 | -0.4708072279 | -0.0848099147 | 0.000556 | 2.000001 | | 5 | -0.9468634152 | -0.4706916673 | -0.0847996243 | 0.000132 | 2.000001 | | 6 | -0.9468634691 | -0.4705861616 | -0.0847889022 | 0.000008 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.1625758377 au Kinetic energy: 1.0168524797 au Potential energy: -3.1794283174 au ------------------------------------------------- Two-electron energy: 0.5014266543 au Coulomb energy: 1.0568017182 au Exchange energy: -0.4705861616 au Correlation energy: -0.0847889022 au ------------------------------------------------- Electronic energy: -1.6611491834 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9468634691 au ------------------------------------------------- KS HOMO energy: -13.248818 eV KS LUMO energy: -1.169069 eV KS HOMO-LUMO gap: 12.079748 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.73680904 -0.32760547 0.21785088 0.41158218 0.00000000 2 -0.14152660 -0.22202338 0.20394138 5.91749091 0.00000000 3 -0.00709456 -2.69102074 -0.62467595 -4.53863008 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 0.02534988 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01562245 6 -0.02429780 0.02809406 0.01525733 -0.05136696 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.42830328 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.26395176 9 0.00911082 0.15088637 0.02934934 1.05462072 0.00000000 10 -0.73680904 0.32760547 0.21785088 -0.41158218 0.00000000 11 -0.14152660 0.22202338 0.20394138 -5.91749091 0.00000000 12 -0.00709456 2.69102074 -0.62467595 4.53863008 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.02534988 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.01562245 15 0.02429780 0.02809406 -0.01525733 -0.05136696 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.42830328 17 0.00000000 0.00000000 0.00000000 0.00000000 -0.26395176 18 -0.00911082 0.15088637 -0.02934934 1.05462072 0.00000000 6 7 8 9 10 1 0.00000000 0.37622342 0.00000000 0.00000000 0.57554327 2 0.00000000 -0.90570156 0.00000000 0.00000000 -29.53582443 3 0.00000000 0.47131327 0.00000000 0.00000000 3.02575986 4 0.01562245 0.00000000 0.01149593 -0.00213471 0.00000000 5 0.02534988 0.00000000 -0.00213471 -0.01149593 0.00000000 6 0.00000000 0.01280357 0.00000000 0.00000000 0.01659724 7 0.26395176 0.00000000 -1.94371023 0.36093358 0.00000000 8 0.42830328 0.00000000 0.36093358 1.94371023 0.00000000 9 0.00000000 1.19400471 0.00000000 0.00000000 -7.39336674 10 0.00000000 0.37622342 0.00000000 0.00000000 -0.57554327 11 0.00000000 -0.90570156 0.00000000 0.00000000 29.53582443 12 0.00000000 0.47131327 0.00000000 0.00000000 -3.02575986 13 0.01562245 0.00000000 -0.01149593 0.00213471 0.00000000 14 0.02534988 0.00000000 0.00213471 0.01149593 0.00000000 15 0.00000000 -0.01280357 0.00000000 0.00000000 0.01659724 16 0.26395176 0.00000000 1.94371023 -0.36093358 0.00000000 17 0.42830328 0.00000000 -0.36093358 -1.94371023 0.00000000 18 0.00000000 -1.19400471 0.00000000 0.00000000 -7.39336674 11 12 13 14 15 1 -1.33429647 1.59230761 0.00000000 0.00000000 0.70652691 2 0.62247070 25.49402779 0.00000000 0.00000000 -0.42093695 3 -0.21121769 -0.76191489 0.00000000 0.00000000 0.14821556 4 0.00000000 0.00000000 -0.15817310 -0.65006686 0.00000000 5 0.00000000 0.00000000 -0.65006686 0.15817310 0.00000000 6 -0.01654193 -0.44109064 0.00000000 0.00000000 -0.76320495 7 0.00000000 0.00000000 0.07630383 0.31359689 0.00000000 8 0.00000000 0.00000000 0.31359689 -0.07630383 0.00000000 9 1.00842289 7.20480433 0.00000000 0.00000000 0.47777146 10 -1.33429647 -1.59230761 0.00000000 0.00000000 0.70652691 11 0.62247070 -25.49402779 0.00000000 0.00000000 -0.42093695 12 -0.21121769 0.76191489 0.00000000 0.00000000 0.14821556 13 0.00000000 0.00000000 -0.15817310 -0.65006686 0.00000000 14 0.00000000 0.00000000 -0.65006686 0.15817310 0.00000000 15 0.01654193 -0.44109064 0.00000000 0.00000000 0.76320495 16 0.00000000 0.00000000 0.07630383 0.31359689 0.00000000 17 0.00000000 0.00000000 0.31359689 -0.07630383 0.00000000 18 -1.00842289 7.20480433 0.00000000 0.00000000 -0.47777146 16 17 18 1 0.00000000 0.00000000 -4.40857214 2 0.00000000 0.00000000 8.17136545 3 0.00000000 0.00000000 -0.45617326 4 -1.06510465 0.09406534 0.00000000 5 0.09406534 1.06510465 0.00000000 6 0.00000000 0.00000000 -2.16565963 7 0.77567609 -0.06850429 0.00000000 8 -0.06850429 -0.77567609 0.00000000 9 0.00000000 0.00000000 2.21822090 10 0.00000000 0.00000000 4.40857214 11 0.00000000 0.00000000 -8.17136545 12 0.00000000 0.00000000 0.45617326 13 1.06510465 -0.09406534 0.00000000 14 -0.09406534 -1.06510465 0.00000000 15 0.00000000 0.00000000 -2.16565963 16 -0.77567609 0.06850429 0.00000000 17 0.06850429 0.77567609 0.00000000 18 0.00000000 0.00000000 2.21822090 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.48688507 2 -0.04296251 3 -0.01287284 4 0.06476977 5 0.09866098 6 0.09866098 7 0.24821107 8 0.29676867 9 0.29676867 10 0.38110457 11 0.46673882 12 0.90879970 13 1.20596285 14 1.20596285 15 1.65179303 16 1.82641783 17 1.82641783 18 3.20892109 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9468634691 au GIC Ensemble energy: -0.8425150299 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1807536201 au Kinetic energy state 2: 0.4523041070 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7035623379 au Potential energy state 2: -1.3740778021 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3650111457 au Hartree energy state 2: 0.4589623086 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5775793316 au Exchange energy state 2: -0.1020541315 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0952524241 au Correlation energy state 2: -0.0487478825 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: -1.1163436136 au Individual energy state 2: 0.1006723138 au ------------------------------------------------- Excitation energy 1 -> 2: 1.2170159274 au x energy contribution : 0.4755252001 au c energy contribution : 0.0465045416 au xc energy contribution : 0.5220297417 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 33.1166901928 eV x energy contribution : 12.9396997829 eV c energy contribution : 1.2654530331 eV xc energy contribution : 14.2051528160 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 = 4.497 seconds