****************************************** * 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 0.85000000 2 0.15000000 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 0.001119 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.016465 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 | 4.4969561118 | -0.7928289718 | -0.1047102870 | 0.097822 | 2.000009 | | 2 | -0.9813823322 | -0.4265474726 | -0.0810755353 | 0.101294 | 2.000000 | | 3 | -1.0033955958 | -0.4595546516 | -0.0840789920 | 0.053504 | 2.000001 | | 4 | -1.0118196445 | -0.4964670584 | -0.0873225669 | 0.000417 | 2.000001 | | 5 | -1.0118198932 | -0.4965985094 | -0.0873388917 | 0.000185 | 2.000001 | | 6 | -1.0118199701 | -0.4964809486 | -0.0873280824 | 0.000010 | 2.000001 | | 7 | -1.0118199705 | -0.4964827617 | -0.0873282289 | 0.000003 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.2677717913 au Kinetic energy: 1.0332568326 au Potential energy: -3.3010286239 au ------------------------------------------------- Two-electron energy: 0.5416661065 au Coulomb energy: 1.1254770971 au Exchange energy: -0.4964827617 au Correlation energy: -0.0873282289 au ------------------------------------------------- Electronic energy: -1.7261056848 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0118199705 au ------------------------------------------------- KS HOMO energy: -12.323527 eV KS LUMO energy: -0.843896 eV KS HOMO-LUMO gap: 11.479632 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.72194098 0.28621317 -0.21032099 0.40824088 0.00000000 2 0.15045291 -0.09470853 -0.22559596 6.35117662 0.00000000 3 0.00888034 2.99070619 0.63445175 -4.39089039 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01596367 5 0.00000000 0.00000000 0.00000000 0.00000000 0.01968197 6 0.02199781 -0.02413527 -0.01460283 -0.05253668 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.31825475 8 0.00000000 0.00000000 0.00000000 0.00000000 0.39238347 9 -0.00906077 -0.20189867 -0.01557917 1.14451030 0.00000000 10 0.72193705 -0.28616617 -0.21042571 -0.40822423 0.00000000 11 0.15053385 0.09478632 -0.22524432 -6.35116900 0.00000000 12 0.00888017 -2.99089113 0.63381127 4.39085557 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01596218 14 0.00000000 0.00000000 0.00000000 0.00000000 0.01968014 15 -0.02199876 -0.02413808 0.01459769 -0.05253573 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.31826700 17 0.00000000 0.00000000 0.00000000 0.00000000 0.39239857 18 0.00903721 -0.20188718 0.01540977 1.14451271 0.00000000 6 7 8 9 10 1 0.00000000 0.37223677 0.00000000 0.00000000 0.55908748 2 0.00000000 -0.89463529 0.00000000 0.00000000 -29.76950037 3 0.00000000 0.45832241 0.00000000 0.00000000 2.96771113 4 0.01968197 0.00000000 -0.01395090 0.00010957 0.00000000 5 0.01596367 0.00000000 -0.00010957 -0.01395090 0.00000000 6 0.00000000 0.01017916 0.00000000 0.00000000 0.01983551 7 0.39238347 0.00000000 1.97851994 -0.01553937 0.00000000 8 0.31825475 0.00000000 0.01553937 1.97851994 0.00000000 9 0.00000000 1.20818749 0.00000000 0.00000000 -7.47342767 10 0.00000000 0.37223273 0.00000000 0.00000000 -0.55908334 11 0.00000000 -0.89503852 0.00000000 0.00000000 29.76949358 12 0.00000000 0.45830935 0.00000000 0.00000000 -2.96771686 13 0.01968014 0.00000000 0.01395339 -0.00010959 0.00000000 14 0.01596218 0.00000000 0.00010959 0.01395339 0.00000000 15 0.00000000 -0.01017979 0.00000000 0.00000000 0.01983644 16 0.39239857 0.00000000 -1.97851647 0.01553934 0.00000000 17 0.31826700 0.00000000 -0.01553934 -1.97851647 0.00000000 18 0.00000000 -1.20808696 0.00000000 0.00000000 -7.47344445 11 12 13 14 15 1 -1.34774868 -1.58836710 0.00000000 0.00000000 0.70068782 2 0.63133813 -25.13842027 0.00000000 0.00000000 -0.41694386 3 -0.21274945 0.73926492 0.00000000 0.00000000 0.14655247 4 0.00000000 0.00000000 -0.12858163 -0.65674933 0.00000000 5 0.00000000 0.00000000 -0.65674933 0.12858163 0.00000000 6 -0.01559911 0.44902600 0.00000000 0.00000000 -0.76334974 7 0.00000000 0.00000000 0.06137025 0.31345746 0.00000000 8 0.00000000 0.00000000 0.31345746 -0.06137025 0.00000000 9 0.99307029 -7.11273428 0.00000000 0.00000000 0.47506491 10 -1.34775068 1.58836759 0.00000000 0.00000000 0.70070745 11 0.63125666 25.13842057 0.00000000 0.00000000 -0.41694555 12 -0.21271454 -0.73926845 0.00000000 0.00000000 0.14655060 13 0.00000000 0.00000000 -0.12858084 -0.65674531 0.00000000 14 0.00000000 0.00000000 -0.65674531 0.12858084 0.00000000 15 0.01559949 0.44902418 0.00000000 0.00000000 0.76334404 16 0.00000000 0.00000000 0.06136840 0.31344803 0.00000000 17 0.00000000 0.00000000 0.31344803 -0.06136840 0.00000000 18 -0.99305151 -7.11273653 0.00000000 0.00000000 -0.47506449 16 17 18 1 0.00000000 0.00000000 -4.41530223 2 0.00000000 0.00000000 8.10173356 3 0.00000000 0.00000000 -0.45398545 4 1.06691988 0.07012446 0.00000000 5 -0.07012446 1.06691988 0.00000000 6 0.00000000 0.00000000 -2.16401966 7 -0.77284709 -0.05079621 0.00000000 8 0.05079621 -0.77284709 0.00000000 9 0.00000000 0.00000000 2.19832951 10 0.00000000 0.00000000 4.41529943 11 0.00000000 0.00000000 -8.10173267 12 0.00000000 0.00000000 0.45398551 13 -1.06692246 -0.07012463 0.00000000 14 0.07012463 -1.06692246 0.00000000 15 0.00000000 0.00000000 -2.16402206 16 0.77284723 0.05079622 0.00000000 17 -0.05079622 0.77284723 0.00000000 18 0.00000000 0.00000000 2.19833009 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.45288128 2 -0.03101260 3 -0.00545782 4 0.07634066 5 0.11331194 6 0.11331194 7 0.26209412 8 0.30982052 9 0.30982052 10 0.39533314 11 0.48463605 12 0.93268235 13 1.23591639 14 1.23591639 15 1.68167470 16 1.85400515 17 1.85400515 18 3.24048834 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0118199705 au GIC Ensemble energy: -0.9310669237 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1476248846 au Kinetic energy state 2: 0.3851712044 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6616729240 au Potential energy state 2: -1.2573775897 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3441967347 au Hartree energy state 2: 0.4244194625 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5734874731 au Exchange energy state 2: -0.0601227302 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0950781110 au Correlation energy state 2: -0.0434122306 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: -1.1241311745 au Individual energy state 2: 0.1629638306 au ------------------------------------------------- Excitation energy 1 -> 2: 1.2870950051 au x energy contribution : 0.5133647429 au c energy contribution : 0.0516658804 au xc energy contribution : 0.5650306233 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 35.0236390277 eV x energy contribution : 13.9693661876 eV c energy contribution : 1.4059002160 eV xc energy contribution : 15.3752664036 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 = 4.860 seconds