****************************************** * 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 0.62500000 2 0.37500000 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 0.001238 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.023943 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.011 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 | 3.2533267475 | -0.5974893308 | -0.0913941361 | 0.080955 | 2.000007 | | 2 | -0.7971224727 | -0.3868594626 | -0.0769080129 | 0.050007 | 2.000000 | | 3 | -0.8074278801 | -0.4344640443 | -0.0818320463 | 0.003528 | 2.000001 | | 4 | -0.8076885886 | -0.4265676290 | -0.0808559322 | 0.001142 | 2.000001 | | 5 | -0.8076997090 | -0.4280174885 | -0.0810142828 | 0.000023 | 2.000001 | | 6 | -0.8076997167 | -0.4280331077 | -0.0810156851 | 0.000001 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9624450099 au Kinetic energy: 0.9966726318 au Potential energy: -2.9591176416 au ------------------------------------------------- Two-electron energy: 0.4404595789 au Coulomb energy: 0.9495083718 au Exchange energy: -0.4280331077 au Correlation energy: -0.0810156851 au ------------------------------------------------- Electronic energy: -1.5219854310 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8076997167 au ------------------------------------------------- KS HOMO energy: -14.825862 eV KS LUMO energy: -1.692827 eV KS HOMO-LUMO gap: 13.133035 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.76207244 -0.40831999 0.23380456 0.40989193 0.00000000 2 0.12529796 -0.67563263 0.16589403 5.15601802 0.00000000 3 0.00497975 -2.13531309 -0.60752613 -4.75335662 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 0.03679073 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00847573 6 0.02863523 0.03513217 0.01686668 -0.04858462 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.48647687 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.11207299 9 -0.00933476 0.08288374 0.04901095 0.90364776 0.00000000 10 0.76207244 0.40831999 0.23380456 -0.40989193 0.00000000 11 0.12529796 0.67563263 0.16589403 -5.15601802 0.00000000 12 0.00497975 2.13531309 -0.60752613 4.75335662 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.03679073 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00847573 15 -0.02863523 0.03513217 -0.01686668 -0.04858462 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.48647687 17 0.00000000 0.00000000 0.00000000 0.00000000 -0.11207299 18 0.00933476 0.08288374 -0.04901095 0.90364776 0.00000000 6 7 8 9 10 1 0.00000000 0.38742693 0.00000000 0.00000000 0.60551122 2 0.00000000 -0.92551119 0.00000000 0.00000000 -29.06275504 3 0.00000000 0.49391214 0.00000000 0.00000000 3.12579520 4 0.00847573 0.00000000 0.00719624 -0.00156551 0.00000000 5 0.03679073 0.00000000 -0.00156551 -0.00719624 0.00000000 6 0.00000000 0.01803142 0.00000000 0.00000000 0.01104355 7 0.11207299 0.00000000 -1.92865913 0.41957215 0.00000000 8 0.48647687 0.00000000 0.41957215 1.92865913 0.00000000 9 0.00000000 1.16337849 0.00000000 0.00000000 -7.23601099 10 0.00000000 0.38742693 0.00000000 0.00000000 -0.60551122 11 0.00000000 -0.92551119 0.00000000 0.00000000 29.06275503 12 0.00000000 0.49391214 0.00000000 0.00000000 -3.12579520 13 0.00847573 0.00000000 -0.00719624 0.00156551 0.00000000 14 0.03679073 0.00000000 0.00156551 0.00719624 0.00000000 15 0.00000000 -0.01803142 0.00000000 0.00000000 0.01104355 16 0.11207299 0.00000000 1.92865913 -0.41957216 0.00000000 17 0.48647687 0.00000000 -0.41957216 -1.92865913 0.00000000 18 0.00000000 -1.16337849 0.00000000 0.00000000 -7.23601099 11 12 13 14 15 1 -1.30818218 -1.59851060 0.00000000 0.00000000 0.71732750 2 0.60255090 -26.14386353 0.00000000 0.00000000 -0.42862093 3 -0.20741443 0.80505330 0.00000000 0.00000000 0.15134266 4 0.00000000 0.00000000 0.08873426 -0.66271651 0.00000000 5 0.00000000 0.00000000 0.66271651 0.08873426 0.00000000 6 -0.01787030 0.42600790 0.00000000 0.00000000 -0.76288504 7 0.00000000 0.00000000 -0.04362509 0.32581631 0.00000000 8 0.00000000 0.00000000 -0.32581631 -0.04362509 0.00000000 9 1.04028566 -7.37244545 0.00000000 0.00000000 0.48336424 10 -1.30818218 1.59851060 0.00000000 0.00000000 0.71732750 11 0.60255092 26.14386353 0.00000000 0.00000000 -0.42862093 12 -0.20741443 -0.80505330 0.00000000 0.00000000 0.15134266 13 0.00000000 0.00000000 0.08873426 -0.66271651 0.00000000 14 0.00000000 0.00000000 0.66271651 0.08873426 0.00000000 15 0.01787031 0.42600790 0.00000000 0.00000000 0.76288504 16 0.00000000 0.00000000 -0.04362509 0.32581631 0.00000000 17 0.00000000 0.00000000 -0.32581631 -0.04362509 0.00000000 18 -1.04028566 -7.37244545 0.00000000 0.00000000 -0.48336424 16 17 18 1 0.00000000 0.00000000 -4.39571502 2 0.00000000 0.00000000 8.30429120 3 0.00000000 0.00000000 -0.46034673 4 -1.06703347 0.06941358 0.00000000 5 0.06941358 1.06703347 0.00000000 6 0.00000000 0.00000000 -2.16867390 7 0.78503117 -0.05106853 0.00000000 8 -0.05106853 -0.78503117 0.00000000 9 0.00000000 0.00000000 2.25617306 10 0.00000000 0.00000000 4.39571502 11 0.00000000 0.00000000 -8.30429120 12 0.00000000 0.00000000 0.46034673 13 1.06703347 -0.06941358 0.00000000 14 -0.06941358 -1.06703347 0.00000000 15 0.00000000 0.00000000 -2.16867390 16 -0.78503117 0.05106853 0.00000000 17 0.05106853 0.78503117 0.00000000 18 0.00000000 0.00000000 2.25617306 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.54484039 2 -0.06221024 3 -0.02208349 4 0.05043428 5 0.07590332 6 0.07590332 7 0.22903599 8 0.27779879 9 0.27779879 10 0.36018082 11 0.43928273 12 0.87179989 13 1.15666540 14 1.15666540 15 1.60273866 16 1.78149690 17 1.78149690 18 3.15632732 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8076997167 au GIC Ensemble energy: -0.6820489978 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2387887299 au Kinetic energy state 2: 0.5931458016 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7745453866 au Potential energy state 2: -1.6000714000 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4007903630 au Hartree energy state 2: 0.5324403034 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5784462588 au Exchange energy state 2: -0.1773445226 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0951583914 au Correlation energy state 2: -0.0574445080 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: -1.0942852296 au Individual energy state 2: 0.0050113886 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0992966182 au x energy contribution : 0.4011017362 au c energy contribution : 0.0377138834 au xc energy contribution : 0.4388156197 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 29.9133846292 eV x energy contribution : 10.9145341772 eV c energy contribution : 1.0262470408 eV xc energy contribution : 11.9407812180 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 = 4.515 seconds