****************************************** * 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 0.50000000 2 0.50000000 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 0.000966 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.030884 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 | 2.5688370645 | -0.5839002218 | -0.0562186323 | 0.095217 | 2.000005 | | 2 | -0.7188522387 | -0.4543596515 | -0.0525912412 | 0.024484 | 2.000000 | | 3 | -0.7213600189 | -0.4882918499 | -0.0541831528 | 0.006029 | 2.000001 | | 4 | -0.7217364826 | -0.4760582472 | -0.0535324364 | 0.001037 | 2.000001 | | 5 | -0.7217470059 | -0.4776772242 | -0.0536146560 | 0.000060 | 2.000001 | | 6 | -0.7217470459 | -0.4777681055 | -0.0536189205 | 0.000003 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8159775129 au Kinetic energy: 1.0366523621 au Potential energy: -2.8526298750 au ------------------------------------------------- Two-electron energy: 0.3799447527 au Coulomb energy: 0.9113317787 au Exchange energy: -0.4777681055 au Correlation energy: -0.0536189205 au ------------------------------------------------- Electronic energy: -1.4360327602 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.7217470459 au ------------------------------------------------- KS HOMO energy: -16.492397 eV KS LUMO energy: -2.301189 eV KS HOMO-LUMO gap: 14.191208 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.79223265 -0.50357786 0.25082452 0.40320349 0.00000000 2 0.10603261 -0.86539920 0.12386562 4.32700062 0.00000000 3 0.00400379 -1.57696572 -0.58760834 -4.88631430 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.04585272 5 0.00000000 0.00000000 0.00000000 0.00000000 0.01059235 6 0.03234375 0.04306244 0.01885868 -0.04600540 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.48190299 8 0.00000000 0.00000000 0.00000000 0.00000000 0.11132350 9 -0.01248276 0.07131259 0.07110786 0.74551477 0.00000000 10 0.79223265 0.50357786 0.25082451 -0.40320349 0.00000000 11 0.10603262 0.86539920 0.12386560 -4.32700062 0.00000000 12 0.00400379 1.57696572 -0.58760834 4.88631430 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.04585272 14 0.00000000 0.00000000 0.00000000 0.00000000 0.01059235 15 -0.03234375 0.04306243 -0.01885868 -0.04600540 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.48190298 17 0.00000000 0.00000000 0.00000000 0.00000000 0.11132350 18 0.01248276 0.07131258 -0.07110786 0.74551477 0.00000000 6 7 8 9 10 1 0.00000000 0.39973461 0.00000000 0.00000000 0.64013614 2 0.00000000 -0.94556689 0.00000000 0.00000000 -28.38895789 3 0.00000000 0.51881399 0.00000000 0.00000000 3.23461442 4 -0.01059235 0.00000000 -0.00188695 0.00030290 0.00000000 5 -0.04585272 0.00000000 0.00030290 0.00188695 0.00000000 6 0.00000000 0.02397074 0.00000000 0.00000000 0.00397358 7 -0.11132350 0.00000000 1.94483386 -0.31219396 0.00000000 8 -0.48190299 0.00000000 -0.31219396 -1.94483386 0.00000000 9 0.00000000 1.12662430 0.00000000 0.00000000 -7.01902549 10 0.00000000 0.39973461 0.00000000 0.00000000 -0.64013614 11 0.00000000 -0.94556691 0.00000000 0.00000000 28.38895789 12 0.00000000 0.51881399 0.00000000 0.00000000 -3.23461442 13 -0.01059235 0.00000000 0.00188695 -0.00030290 0.00000000 14 -0.04585272 0.00000000 -0.00030290 -0.00188695 0.00000000 15 0.00000000 -0.02397074 0.00000000 0.00000000 0.00397358 16 -0.11132350 0.00000000 -1.94483386 0.31219396 0.00000000 17 -0.48190298 0.00000000 0.31219396 1.94483386 0.00000000 18 0.00000000 -1.12662430 0.00000000 0.00000000 -7.01902549 11 12 13 14 15 1 -1.27766158 1.60151485 0.00000000 0.00000000 -0.72709393 2 0.57854324 26.96248131 0.00000000 0.00000000 0.43724154 3 -0.20130761 -0.86165166 0.00000000 0.00000000 -0.15490331 4 0.00000000 0.00000000 0.12659690 -0.65593513 0.00000000 5 0.00000000 0.00000000 0.65593513 0.12659690 0.00000000 6 -0.01829582 -0.40765760 0.00000000 0.00000000 0.76251651 7 0.00000000 0.00000000 -0.06360597 0.32956090 0.00000000 8 0.00000000 0.00000000 -0.32956090 -0.06360597 0.00000000 9 1.07546056 7.58227603 0.00000000 0.00000000 -0.49057521 10 -1.27766159 -1.60151486 0.00000000 0.00000000 -0.72709393 11 0.57854334 -26.96248131 0.00000000 0.00000000 0.43724154 12 -0.20130762 0.86165166 0.00000000 0.00000000 -0.15490331 13 0.00000000 0.00000000 0.12659690 -0.65593513 0.00000000 14 0.00000000 0.00000000 0.65593513 0.12659690 0.00000000 15 0.01829582 -0.40765760 0.00000000 0.00000000 -0.76251651 16 0.00000000 0.00000000 -0.06360597 0.32956090 0.00000000 17 0.00000000 0.00000000 -0.32956090 -0.06360597 0.00000000 18 -1.07546059 7.58227603 0.00000000 0.00000000 0.49057521 16 17 18 1 0.00000000 0.00000000 -4.38042684 2 0.00000000 0.00000000 8.47156452 3 0.00000000 0.00000000 -0.46532171 4 1.06729373 0.06567614 0.00000000 5 -0.06567614 1.06729373 0.00000000 6 0.00000000 0.00000000 -2.17213594 7 -0.79524226 -0.04893540 0.00000000 8 0.04893540 -0.79524226 0.00000000 9 0.00000000 0.00000000 2.30392415 10 0.00000000 0.00000000 4.38042684 11 0.00000000 0.00000000 -8.47156452 12 0.00000000 0.00000000 0.46532171 13 -1.06729373 -0.06567614 0.00000000 14 0.06567614 -1.06729373 0.00000000 15 0.00000000 0.00000000 -2.17213594 16 0.79524226 0.04893540 0.00000000 17 -0.04893540 0.79524226 0.00000000 18 0.00000000 0.00000000 2.30392415 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.60608440 2 -0.08456713 3 -0.02809437 4 0.03997746 5 0.05777177 6 0.05777177 7 0.21238583 8 0.26281805 9 0.26281805 10 0.34151250 11 0.41597907 12 0.83379459 13 1.10908090 14 1.10908090 15 1.55109740 16 1.73571659 17 1.73571659 18 3.09795191 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.7217470459 au GIC Ensemble energy: -0.6029451439 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3043495250 au Kinetic energy state 2: 0.7689551992 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8507817199 au Potential energy state 2: -1.8544780301 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4389882551 au Hartree energy state 2: 0.6215889470 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6695477680 au Exchange energy state 2: -0.2859884431 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0618133118 au Correlation energy state 2: -0.0457343698 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0653595678 au c ensemble derivative state 1: -0.0033900094 au xc ensemble derivative state 1: 0.0619695585 au x ensemble derivative state 2: -0.0653595678 au c ensemble derivative state 2: 0.0033900094 au xc ensemble derivative state 2: -0.0619695585 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0625497468 au Individual energy state 2: -0.1433405410 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9192092058 au x energy contribution : 0.3835593249 au c energy contribution : 0.0160789419 au xc energy contribution : 0.3996382668 au x ensemble derivative : -0.1307191357 au c ensemble derivative : 0.0067800188 au xc ensemble derivative : -0.1239391169 au ------------------------------------------------- Excitation energy 1 -> 2: 25.0129565327 eV x energy contribution : 10.4371808502 eV c energy contribution : 0.4375302961 eV xc energy contribution : 10.8747111463 eV x ensemble derivative : -3.5570488606 eV c ensemble derivative : 0.1844937075 eV xc ensemble derivative : -3.3725551531 eV ------------------------------------------------- Total CPU time for GOC-RKS = 7.568 seconds