****************************************** * 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 0.67500000 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 ----------------------------------------------------------------------- 1-3 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 0.000760 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.019030 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 | 3.5836634669 | -0.6414731387 | -0.0943656552 | 0.083123 | 2.000007 | | 2 | -0.8412816908 | -0.3934945322 | -0.0774392906 | 0.061203 | 2.000000 | | 3 | -0.8551545734 | -0.4380541512 | -0.0819673823 | 0.006393 | 2.000001 | | 4 | -0.8553581541 | -0.4399874531 | -0.0820077903 | 0.000765 | 2.000001 | | 5 | -0.8553631311 | -0.4410341724 | -0.0821201424 | 0.000104 | 2.000001 | | 6 | -0.8553631747 | -0.4409374601 | -0.0821096319 | 0.000006 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.0280309703 au Kinetic energy: 1.0015215997 au Potential energy: -3.0295525700 au ------------------------------------------------- Two-electron energy: 0.4583820813 au Coulomb energy: 0.9814291733 au Exchange energy: -0.4409374601 au Correlation energy: -0.0821096319 au ------------------------------------------------- Electronic energy: -1.5696488890 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8553631747 au ------------------------------------------------- KS HOMO energy: -14.334913 eV KS LUMO energy: -1.531935 eV KS HOMO-LUMO gap: 12.802978 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.75421451 -0.38221845 0.22853057 0.41113853 0.00000000 2 -0.13047866 -0.55211643 0.17775213 5.39251495 0.00000000 3 -0.00551153 -2.30849869 -0.61292162 -4.69484128 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 0.02423983 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.02553626 6 -0.02723924 0.03294509 0.01630029 -0.04951854 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.34454595 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.36297347 9 0.00926179 0.10063425 0.04359006 0.94971625 0.00000000 10 -0.75421957 0.38221249 0.22854357 -0.41113402 0.00000000 11 -0.13048177 0.55211313 0.17774718 -5.39251609 0.00000000 12 -0.00551139 2.30851054 -0.61290774 4.69483774 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.02424009 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.02553653 15 0.02723890 0.03294595 -0.01629942 -0.04951923 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.34455373 17 0.00000000 0.00000000 0.00000000 0.00000000 -0.36298167 18 -0.00926169 0.10063748 -0.04358076 0.94971230 0.00000000 6 7 8 9 10 1 0.00000000 0.38327211 0.00000000 0.00000000 0.59589299 2 0.00000000 -0.91920918 0.00000000 0.00000000 -29.22081768 3 0.00000000 0.48691484 0.00000000 0.00000000 3.09476489 4 -0.02553626 0.00000000 0.00803144 0.00356613 0.00000000 5 -0.02423983 0.00000000 -0.00356613 0.00803144 0.00000000 6 0.00000000 0.01630717 0.00000000 0.00000000 0.01276558 7 -0.36297347 0.00000000 -1.80489314 -0.80141169 0.00000000 8 -0.34454595 0.00000000 0.80141169 -1.80489314 0.00000000 9 0.00000000 1.17384523 0.00000000 0.00000000 -7.28797155 10 0.00000000 0.38327792 0.00000000 0.00000000 -0.59590379 11 0.00000000 -0.91916580 0.00000000 0.00000000 29.22082359 12 0.00000000 0.48690298 0.00000000 0.00000000 -3.09476794 13 -0.02553653 0.00000000 -0.00803168 -0.00356624 0.00000000 14 -0.02424009 0.00000000 0.00356624 -0.00803168 0.00000000 15 0.00000000 -0.01630675 0.00000000 0.00000000 0.01276493 16 -0.36298167 0.00000000 1.80489048 0.80141051 0.00000000 17 -0.34455373 0.00000000 -0.80141051 1.80489048 0.00000000 18 0.00000000 -1.17385566 0.00000000 0.00000000 -7.28798096 11 12 13 14 15 1 -1.31675028 1.59671856 0.00000000 0.00000000 0.71387898 2 0.60963939 25.93571911 0.00000000 0.00000000 -0.42611922 3 -0.20884961 -0.79095957 0.00000000 0.00000000 0.15033564 4 0.00000000 0.00000000 -0.18895871 -0.64151767 0.00000000 5 0.00000000 0.00000000 -0.64151767 0.18895871 0.00000000 6 -0.01750910 -0.43091590 0.00000000 0.00000000 -0.76299467 7 0.00000000 0.00000000 0.09234225 0.31350332 0.00000000 8 0.00000000 0.00000000 0.31350332 -0.09234225 0.00000000 9 1.02961543 7.31881703 0.00000000 0.00000000 0.48149509 10 -1.31674826 -1.59671555 0.00000000 0.00000000 0.71387039 11 0.60932939 -25.93572102 0.00000000 0.00000000 -0.42612014 12 -0.20881830 0.79096050 0.00000000 0.00000000 0.15033458 13 0.00000000 0.00000000 -0.18895970 -0.64152102 0.00000000 14 0.00000000 0.00000000 -0.64152102 0.18895970 0.00000000 15 0.01750840 -0.43091704 0.00000000 0.00000000 0.76299668 16 0.00000000 0.00000000 0.09234293 0.31350562 0.00000000 17 0.00000000 0.00000000 0.31350562 -0.09234293 0.00000000 18 -1.02953631 7.31881783 0.00000000 0.00000000 -0.48149428 16 17 18 1 0.00000000 0.00000000 -4.39990942 2 0.00000000 0.00000000 8.26108912 3 0.00000000 0.00000000 -0.45899688 4 -1.06531319 0.09201005 0.00000000 5 0.09201005 1.06531319 0.00000000 6 0.00000000 0.00000000 -2.16770811 7 0.78115515 -0.06746760 0.00000000 8 -0.06746760 -0.78115515 0.00000000 9 0.00000000 0.00000000 2.24383657 10 0.00000000 0.00000000 4.39990994 11 0.00000000 0.00000000 -8.26108940 12 0.00000000 0.00000000 0.45899700 13 1.06531100 -0.09200986 0.00000000 14 -0.09200986 -1.06531100 0.00000000 15 0.00000000 0.00000000 -2.16770717 16 -0.78115428 0.06746753 0.00000000 17 0.06746753 0.78115428 0.00000000 18 0.00000000 0.00000000 2.24383614 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.52679834 2 -0.05629756 3 -0.01961388 4 0.05422070 5 0.08267983 6 0.08267983 7 0.23437760 8 0.28322627 9 0.28322627 10 0.36626272 11 0.44742660 12 0.88278743 13 1.17176226 14 1.17176226 15 1.61774332 16 1.79522325 17 1.79522325 18 3.17253207 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8553631747 au GIC Ensemble energy: -0.7336213859 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2205176512 au Kinetic energy state 2: 0.5466836465 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7525217316 au Potential energy state 2: -1.5280012344 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3896199191 au Hartree energy state 2: 0.5082385129 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5792323306 au Exchange energy state 2: -0.1537096521 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0952546021 au Correlation energy state 2: -0.0548085401 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: -1.1025853796 au Individual energy state 2: 0.0326884471 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1352738267 au x energy contribution : 0.4255226784 au c energy contribution : 0.0404460620 au xc energy contribution : 0.4659687404 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 30.8923743370 eV x energy contribution : 11.5790618629 eV c energy contribution : 1.1005934061 eV xc energy contribution : 12.6796552690 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 = 4.598 seconds