****************************************** * 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 9 ------------------ s-type shell with K = 3 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0252600000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1020000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2470000000 1.0000000000 ------------------ Atom n. 2 number of shells 9 ------------------ s-type shell with K = 3 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0252600000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1020000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2470000000 1.0000000000 ------------------ Number of shells 18 ------------------ ------------------ Number of basis functions 50 ------------------ ---------------------------------------------------------- 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 ----------------------------------------------------------------------- 1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03 5.09500000e+00 4.53080000e-02 1.15900000e+00 2.02822000e-01 3.25800000e-01 1.00000000e+00 1.02700000e-01 1.00000000e+00 2.52600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03 5.09500000e+00 4.53080000e-02 1.15900000e+00 2.02822000e-01 3.25800000e-01 1.00000000e+00 1.02700000e-01 1.00000000e+00 2.52600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 171 significant shell pairs computed in 0.017973 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.892636 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.449 seconds Lowdin orthogonalization ---------------------------------------------------------- Quadrature grid: SG-1 ---------------------------------------------------------- Radial precision = 0.1E-06 Number of radial points = 86 Number of angular points = 194 Total number of points = 16684 ************************************************ * 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 | 14.3946483405 | -0.6748757873 | -0.1002944746 | 0.132489 | 2.000011 | | 2 | -0.7897080023 | -0.3663133815 | -0.0733999392 | 0.054380 | 2.000000 | | 3 | -0.8105871773 | -0.4156140741 | -0.0793195026 | 0.013033 | 2.000000 | | 4 | -0.8118409502 | -0.4303580349 | -0.0811135712 | 0.000289 | 2.000000 | | 5 | -0.8118421103 | -0.4305487427 | -0.0811469461 | 0.000021 | 2.000000 | | 6 | -0.8118421196 | -0.4305111132 | -0.0811429528 | 0.000007 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9672650607 au Kinetic energy: 1.0237439742 au Potential energy: -2.9910090348 au ------------------------------------------------- Two-electron energy: 0.4411372268 au Coulomb energy: 0.9527912928 au Exchange energy: -0.4305111132 au Correlation energy: -0.0811429528 au ------------------------------------------------- Electronic energy: -1.5261278338 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8118421196 au ------------------------------------------------- KS HOMO energy: -14.858008 eV KS LUMO energy: -1.698972 eV KS HOMO-LUMO gap: 13.159036 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.89435131 -0.38129046 -0.19003953 0.26615840 0.00000000 2 -0.28989888 -0.17682687 -0.05197738 -0.41082519 0.00000000 3 -0.09200491 1.25161665 -0.26213790 -2.84320891 0.00000000 4 0.00038775 -1.86485310 0.60508880 -5.41456933 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-0.00000000 -0.00000000 -0.00000000 41 0.07323703 1.29777929 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77627304 -0.48472597 -0.84437302 43 -1.29777930 0.07323703 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.62180968 1.23205611 -3.61136893 45 0.00000000 0.00000000 -3.27580509 -0.19884297 -1.01644701 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.01767000 -0.31311701 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.27580510 -0.19884297 -1.01644701 49 0.31311702 -0.01767000 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35252482 0.11170210 -1.85905343 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.54602171 2 -0.06243606 3 -0.02614243 4 0.03581003 5 0.04080478 6 0.04080487 7 0.13888888 8 0.17419154 9 0.17419160 10 0.19993858 11 0.24860852 12 0.35949477 13 0.55539400 14 0.55539489 15 0.60018276 16 0.60494465 17 0.60494466 18 0.67019480 19 0.67019487 20 0.74571558 21 0.80954250 22 0.83701688 23 0.83701783 24 0.84869627 25 0.84869636 26 1.00484231 27 1.47508181 28 1.60316739 29 1.60316739 30 2.00124439 31 2.47450038 32 2.63766638 33 3.05189768 34 3.05189780 35 3.10326600 36 3.10326741 37 3.73440577 38 3.90816313 39 3.90816516 40 3.91666212 41 3.91666217 42 4.01182642 43 4.01182647 44 4.64801063 45 5.03081156 46 5.20677570 47 5.20677592 48 5.22974227 49 5.44950563 50 9.35813172 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8118421196 au GIC Ensemble energy: -0.6847244495 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2820023083 au Kinetic energy state 2: 0.5933134173 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8242056704 au Potential energy state 2: -1.6023479755 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4065571659 au Hartree energy state 2: 0.5354953548 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5817292049 au Exchange energy state 2: -0.1784809998 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0951856849 au Correlation energy state 2: -0.0577384236 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: -1.0982753717 au Individual energy state 2: 0.0045270875 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1028024593 au x energy contribution : 0.4032482051 au c energy contribution : 0.0374472613 au xc energy contribution : 0.4406954664 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 30.0087834237 eV x energy contribution : 10.9729425703 eV c energy contribution : 1.0189918825 eV xc energy contribution : 11.9919344529 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 = 38.846 seconds