****************************************** * 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 0.82500000 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 ----------------------------------------------------------------------- 1-4 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 0.015601 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.796614 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.456 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: RMFL20 * ******************************************************************* ******************************************************************* * 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 | 15.8701691217 | -0.7746460731 | -0.1026533863 | 0.062163 | 2.000016 | | 2 | -1.0182219347 | -0.4949026259 | -0.0840557011 | 0.036221 | 2.000000 | | 3 | -1.0217187001 | -0.5122242109 | -0.0858064789 | 0.013837 | 2.000000 | | 4 | -1.0223854784 | -0.5206257523 | -0.0867585589 | 0.001280 | 2.000000 | | 5 | -1.0223922421 | -0.5216099525 | -0.0868700249 | 0.000023 | 2.000000 | | 6 | -1.0223922515 | -0.5216133333 | -0.0868716431 | 0.000004 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.2433836238 au Kinetic energy: 1.0759078055 au Potential energy: -3.3192914293 au ------------------------------------------------- Two-electron energy: 0.5067056580 au Coulomb energy: 1.1151906344 au Exchange energy: -0.5216133333 au Correlation energy: -0.0868716431 au ------------------------------------------------- Electronic energy: -1.7366779658 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0223922515 au ------------------------------------------------- KS HOMO energy: -13.096467 eV KS LUMO energy: -1.113005 eV KS HOMO-LUMO gap: 11.983462 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.86003562 -0.30771986 0.16036622 -0.26232473 0.00000000 2 0.28691869 -0.17148021 0.02896891 0.54781817 0.00000000 3 0.10457206 1.70090296 0.38191157 3.99646987 0.00000000 4 0.00127861 -2.59619845 -0.64350077 5.24576820 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00112477 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01932499 7 0.01287695 0.00968950 0.00559333 0.01092431 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00126708 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02176999 10 0.01775335 0.06096222 0.01357093 0.26524446 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.02884644 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.49561890 13 0.00139598 0.59106617 0.13751584 1.57274895 0.00000000 14 0.00022844 -0.00065396 -0.00890965 0.00808329 0.00000000 15 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00015152 17 0.00022850 -0.00065399 -0.00890964 0.00808326 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00260330 19 0.00198214 0.00240566 -0.00899145 0.02030609 0.00000000 20 0.00357250 -0.02575451 -0.07435255 0.10130850 0.00000000 21 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 22 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1.28938817 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77478280 -0.46030903 -0.83879891 43 -1.28938819 0.07268699 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.63988645 1.24512096 -3.60438187 45 0.00000000 0.00000000 -3.25480418 -0.18066968 -1.00696422 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.01784722 -0.31659024 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.25480424 -0.18066968 -1.00696422 49 0.31659026 -0.01784722 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35474473 0.11651944 -1.85020946 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.48128629 2 -0.04090219 3 -0.01660937 4 0.04793103 5 0.06260391 6 0.06260393 7 0.15418636 8 0.18989758 9 0.18989760 10 0.21332969 11 0.26448857 12 0.37816858 13 0.57995132 14 0.57995135 15 0.62504911 16 0.64498370 17 0.64498389 18 0.69413025 19 0.69413026 20 0.77147560 21 0.83593512 22 0.86166210 23 0.86166214 24 0.87136495 25 0.87136497 26 1.03157662 27 1.51198431 28 1.63947813 29 1.63947831 30 2.03308373 31 2.51901636 32 2.68180034 33 3.12263839 34 3.12263867 35 3.16063946 36 3.16064071 37 3.79291380 38 3.96062457 39 3.96062678 40 3.96856843 41 3.96856865 42 4.05922146 43 4.05922165 44 4.69726122 45 5.08105402 46 5.26925325 47 5.26925369 48 5.28496818 49 5.51085883 50 9.41728291 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0223922515 au GIC Ensemble energy: -0.9338230869 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2122499080 au Kinetic energy state 2: 0.4331521794 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7390242390 au Potential energy state 2: -1.3405510410 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3641809479 au Hartree energy state 2: 0.4474886689 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6139534476 au Exchange energy state 2: -0.0862956516 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0954741797 au Correlation energy state 2: -0.0463168277 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0274127630 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0274127630 au x ensemble derivative state 2: -0.1292315969 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.1292315969 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1303225331 au Individual energy state 2: -0.0074685545 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1228539786 au x energy contribution : 0.5276577961 au c energy contribution : 0.0491573520 au xc energy contribution : 0.5768151480 au x ensemble derivative : -0.1566443599 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1566443599 au ------------------------------------------------- Excitation energy 1 -> 2: 30.5544130561 eV x energy contribution : 14.3582999753 eV c energy contribution : 1.3376396803 eV xc energy contribution : 15.6959396556 eV x ensemble derivative : -4.2625101444 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -4.2625101444 eV ------------------------------------------------- Total CPU time for GOC-RKS = 35.329 seconds