****************************************** * 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 0.82500000 2 0.17500000 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 0.000731 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.015956 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.008 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 | 4.3067423613 | -0.7693865412 | -0.1030702870 | 0.098320 | 2.000009 | | 2 | -0.9625658945 | -0.4208855250 | -0.0804000318 | 0.095119 | 2.000000 | | 3 | -0.9835002830 | -0.4539662850 | -0.0834450390 | 0.047684 | 2.000001 | | 4 | -0.9905369111 | -0.4876624543 | -0.0864380336 | 0.000610 | 2.000001 | | 5 | -0.9905373066 | -0.4876056848 | -0.0864358132 | 0.000165 | 2.000001 | | 6 | -0.9905373803 | -0.4874850979 | -0.0864242879 | 0.000008 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.2322134148 au Kinetic energy: 1.0273482039 au Potential energy: -3.2595616186 au ------------------------------------------------- Two-electron energy: 0.5273903201 au Coulomb energy: 1.1012997059 au Exchange energy: -0.4874850979 au Correlation energy: -0.0864242879 au ------------------------------------------------- Electronic energy: -1.7048230946 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9905373803 au ------------------------------------------------- KS HOMO energy: -12.643057 eV KS LUMO energy: -0.958712 eV KS HOMO-LUMO gap: 11.684345 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.72708408 0.29982044 -0.21274006 0.40984756 0.00000000 2 -0.14743799 0.01576980 -0.21814250 6.20381863 0.00000000 3 -0.00821925 2.89188781 0.63094953 -4.44198827 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00785607 5 0.00000000 0.00000000 0.00000000 0.00000000 0.02568057 6 -0.02277040 -0.02546783 -0.01480422 -0.05218541 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.14758546 8 0.00000000 0.00000000 0.00000000 0.00000000 0.48243965 9 0.00906053 -0.18383046 -0.02041712 1.11360458 0.00000000 10 -0.72708408 -0.29982045 -0.21274004 -0.40984756 0.00000000 11 -0.14743798 -0.01576981 -0.21814256 -6.20381863 0.00000000 12 -0.00821925 -2.89188778 0.63094962 4.44198828 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00785607 14 0.00000000 0.00000000 0.00000000 0.00000000 0.02568057 15 0.02277040 -0.02546783 0.01480422 -0.05218541 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.14758545 17 0.00000000 0.00000000 0.00000000 0.00000000 0.48243965 18 -0.00906053 -0.18383046 0.02041715 1.11360458 0.00000000 6 7 8 9 10 1 0.00000000 0.37342270 0.00000000 0.00000000 0.56469001 2 0.00000000 -0.89852015 0.00000000 0.00000000 -29.69216104 3 0.00000000 0.46274883 0.00000000 0.00000000 2.98759191 4 0.02568057 0.00000000 0.01316930 0.00076475 0.00000000 5 0.00785607 0.00000000 -0.00076475 0.01316930 0.00000000 6 0.00000000 0.01104797 0.00000000 0.00000000 0.01872439 7 0.48243965 0.00000000 -1.97470066 -0.11467257 0.00000000 8 0.14758546 0.00000000 0.11467257 -1.97470066 0.00000000 9 0.00000000 1.20355109 0.00000000 0.00000000 -7.44674141 10 0.00000000 0.37342270 0.00000000 0.00000000 -0.56469001 11 0.00000000 -0.89852010 0.00000000 0.00000000 29.69216104 12 0.00000000 0.46274884 0.00000000 0.00000000 -2.98759190 13 0.02568057 0.00000000 -0.01316930 -0.00076475 0.00000000 14 0.00785607 0.00000000 0.00076475 -0.01316930 0.00000000 15 0.00000000 -0.01104797 0.00000000 0.00000000 0.01872439 16 0.48243965 0.00000000 1.97470066 0.11467257 0.00000000 17 0.14758545 0.00000000 -0.11467257 1.97470066 0.00000000 18 0.00000000 -1.20355111 0.00000000 0.00000000 -7.44674141 11 12 13 14 15 1 -1.34325183 1.58973397 0.00000000 0.00000000 0.70266521 2 0.62845420 25.25903673 0.00000000 0.00000000 -0.41827934 3 -0.21223657 -0.74688698 0.00000000 0.00000000 0.14711072 4 0.00000000 0.00000000 -0.20386122 -0.63734742 0.00000000 5 0.00000000 0.00000000 -0.63734742 0.20386122 0.00000000 6 -0.01593516 -0.44635751 0.00000000 0.00000000 -0.76330131 7 0.00000000 0.00000000 0.09765569 0.30530869 0.00000000 8 0.00000000 0.00000000 0.30530869 -0.09765569 0.00000000 9 0.99810424 7.14399730 0.00000000 0.00000000 0.47594921 10 -1.34325183 -1.58973397 0.00000000 0.00000000 0.70266521 11 0.62845429 -25.25903673 0.00000000 0.00000000 -0.41827933 12 -0.21223659 0.74688698 0.00000000 0.00000000 0.14711072 13 0.00000000 0.00000000 -0.20386122 -0.63734742 0.00000000 14 0.00000000 0.00000000 -0.63734742 0.20386122 0.00000000 15 0.01593516 -0.44635751 0.00000000 0.00000000 0.76330131 16 0.00000000 0.00000000 0.09765569 0.30530869 0.00000000 17 0.00000000 0.00000000 0.30530869 -0.09765569 0.00000000 18 -0.99810426 7.14399730 0.00000000 0.00000000 -0.47594921 16 17 18 1 0.00000000 0.00000000 -4.41304100 2 0.00000000 0.00000000 8.12506035 3 0.00000000 0.00000000 -0.45471561 4 -1.06083688 0.13373107 0.00000000 5 0.13373107 1.06083688 0.00000000 6 0.00000000 0.00000000 -2.16457579 7 0.76983005 -0.09704621 0.00000000 8 -0.09704621 -0.76983005 0.00000000 9 0.00000000 0.00000000 2.20499635 10 0.00000000 0.00000000 4.41304100 11 0.00000000 0.00000000 -8.12506035 12 0.00000000 0.00000000 0.45471561 13 1.06083688 -0.13373107 0.00000000 14 -0.13373107 -1.06083688 0.00000000 15 0.00000000 0.00000000 -2.16457579 16 -0.76983005 0.09704621 0.00000000 17 0.09704621 0.76983005 0.00000000 18 0.00000000 0.00000000 2.20499635 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.46462379 2 -0.03523203 3 -0.00821395 4 0.07206889 5 0.10815403 6 0.10815403 7 0.25709292 8 0.30517044 9 0.30517044 10 0.39025218 11 0.47830717 12 0.92426980 13 1.22549280 14 1.22549280 15 1.67126869 16 1.84437190 17 1.84437190 18 3.22953139 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9905373803 au GIC Ensemble energy: -0.9007549040 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1590002170 au Kinetic energy state 2: 0.4067029989 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6761708134 au Potential energy state 2: -1.2955468431 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3513760603 au Hartree energy state 2: 0.4354110430 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5751250106 au Exchange energy state 2: -0.0743255093 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0951530239 au Correlation energy state 2: -0.0452745325 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: -1.1217868563 au Individual energy state 2: 0.1412528713 au ------------------------------------------------- Excitation energy 1 -> 2: 1.2630397275 au x energy contribution : 0.5007995013 au c energy contribution : 0.0498784914 au xc energy contribution : 0.5506779927 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 34.3690615846 eV x energy contribution : 13.6274485480 eV c energy contribution : 1.3572628829 eV xc energy contribution : 14.9847114309 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 = 4.326 seconds