****************************************** * 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 0.67500000 2 0.32500000 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 0.014375 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.795290 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.435 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 | 14.7746748774 | -0.6868879326 | -0.1007367836 | 0.115059 | 2.000012 | | 2 | -0.8436158187 | -0.3891530610 | -0.0757659702 | 0.051419 | 2.000000 | | 3 | -0.8581015590 | -0.4270755206 | -0.0802178777 | 0.015201 | 2.000000 | | 4 | -0.8596019373 | -0.4433534547 | -0.0821929098 | 0.000344 | 2.000000 | | 5 | -0.8596034072 | -0.4431734667 | -0.0821856285 | 0.000045 | 2.000000 | | 6 | -0.8596034144 | -0.4431836216 | -0.0821866595 | 0.000005 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.0326492449 au Kinetic energy: 1.0292897497 au Potential energy: -3.0619389946 au ------------------------------------------------- Two-electron energy: 0.4587601161 au Coulomb energy: 0.9841303973 au Exchange energy: -0.4431836216 au Correlation energy: -0.0821866595 au ------------------------------------------------- Electronic energy: -1.5738891287 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8596034144 au ------------------------------------------------- KS HOMO energy: -14.375355 eV KS LUMO energy: -1.545034 eV KS HOMO-LUMO gap: 12.830322 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.88398986 -0.35940146 -0.18230633 0.26536761 0.00000000 2 0.28912619 -0.17020158 -0.04576473 -0.44618074 0.00000000 3 0.09536187 1.39983698 -0.29246215 -3.12560531 0.00000000 4 0.00002593 -2.05390905 0.61506144 -5.38332606 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0.05411439 1.29634965 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77581817 -0.47700897 -0.84271963 43 -1.29634967 0.05411439 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.62713696 1.23635945 -3.60931762 45 0.00000000 0.00000000 -3.26950904 -0.19308492 -1.01366727 46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 47 -0.01312112 -0.31432610 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.26950900 -0.19308492 -1.01366727 49 0.31432610 -0.01312112 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35306496 0.11346238 -1.85644360 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.52828457 2 -0.05677894 3 -0.02425988 4 0.03835937 5 0.04600004 6 0.04600036 7 0.14214114 8 0.17740398 9 0.17740419 10 0.20276555 11 0.25220065 12 0.36359942 13 0.56135243 14 0.56135279 15 0.60617409 16 0.61514584 17 0.61514599 18 0.67599091 19 0.67599114 20 0.75206295 21 0.81592145 22 0.84296820 23 0.84296872 24 0.85400598 25 0.85400627 26 1.01145816 27 1.48455207 28 1.61244904 29 1.61244923 30 2.00935568 31 2.48634592 32 2.64956950 33 3.07093842 34 3.07093843 35 3.11847627 36 3.11847751 37 3.75036677 38 3.92219304 39 3.92219504 40 3.93072503 41 3.93072508 42 4.02471552 43 4.02471563 44 4.66134649 45 5.04418606 46 5.22373202 47 5.22373202 48 5.24473405 49 5.46634747 50 9.37458316 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8596034144 au GIC Ensemble energy: -0.7365043512 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2618617990 au Kinetic energy state 2: 0.5462554935 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8000988044 au Potential energy state 2: -1.5288378511 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3946185261 au Hartree energy state 2: 0.5103462331 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5822253784 au Exchange energy state 2: -0.1544056604 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0952654276 au Correlation energy state 2: -0.0550237470 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: -1.1068235711 au Individual energy state 2: 0.0326201824 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1394437534 au x energy contribution : 0.4278197180 au c energy contribution : 0.0402416806 au xc energy contribution : 0.4680613986 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 31.0058438228 eV x energy contribution : 11.6415674930 eV c energy contribution : 1.0950319055 eV xc energy contribution : 12.7365993986 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 = 37.336 seconds