****************************************** * 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 0.60000000 2 0.40000000 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 0.014999 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.904880 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.460 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 | 14.1187755411 | -0.7562690848 | -0.1002275374 | 0.141110 | 2.000011 | | 2 | -0.8214605807 | -0.4216933956 | -0.0745478704 | 0.047434 | 2.000000 | | 3 | -0.8416989857 | -0.4849205591 | -0.0812254589 | 0.009310 | 2.000000 | | 4 | -0.8422132309 | -0.4926132650 | -0.0820818323 | 0.000836 | 2.000000 | | 5 | -0.8422211689 | -0.4939320541 | -0.0822204032 | 0.000015 | 2.000000 | | 6 | -0.8422211843 | -0.4939957668 | -0.0822278978 | 0.000010 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9533030168 au Kinetic energy: 1.0727053724 au Potential energy: -3.0260083892 au ------------------------------------------------- Two-electron energy: 0.3967961182 au Coulomb energy: 0.9730197828 au Exchange energy: -0.4939957668 au Correlation energy: -0.0822278978 au ------------------------------------------------- Electronic energy: -1.5565068986 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8422211843 au ------------------------------------------------- KS HOMO energy: -15.838952 eV KS LUMO energy: -2.124848 eV KS HOMO-LUMO gap: 13.714104 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.91862642 -0.43031843 -0.20628256 -0.26658495 0.00000000 2 -0.29150325 -0.20530872 -0.05804333 0.31546210 0.00000000 3 -0.08579919 1.39104550 -0.19892799 1.92683026 0.00000000 4 0.00115183 -1.46164414 0.57989572 5.43522651 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-1.77759416 -0.50659162 -0.84785557 43 -0.00000001 -1.30382253 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.61018288 1.21843080 -3.61522642 45 0.00000000 0.00000000 -3.29110440 -0.21528630 -1.02260422 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.31194818 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.29110434 -0.21528630 -1.02260422 49 0.00000000 0.31194817 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35155358 0.10474628 -1.86441143 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.58207077 2 -0.07808674 3 -0.03012687 4 0.03002512 5 0.03182361 6 0.03182400 7 0.13104111 8 0.16746075 9 0.16746100 10 0.19464222 11 0.23760762 12 0.35137894 13 0.54545626 14 0.54545799 15 0.58456030 16 0.58631539 17 0.58631562 18 0.65709835 19 0.65709870 20 0.73400130 21 0.79198495 22 0.82556953 23 0.82557112 24 0.83634642 25 0.83634681 26 0.99132039 27 1.45254205 28 1.58354774 29 1.58354802 30 1.98087488 31 2.45089073 32 2.61161618 33 3.01609543 34 3.01609563 35 3.07456329 36 3.07456495 37 3.69942418 38 3.87981134 39 3.87981346 40 3.88570609 41 3.88570624 42 3.98295299 43 3.98295322 44 4.61670158 45 5.00420280 46 5.17173020 47 5.17173040 48 5.19871941 49 5.41251515 50 9.31942182 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8422211843 au GIC Ensemble energy: -0.7212430094 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3228822168 au Kinetic energy state 2: 0.6974401057 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8716195461 au Potential energy state 2: -1.7575916538 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4290528500 au Hartree energy state 2: 0.5914156192 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6635582150 au Exchange energy state 2: -0.2396520945 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0957760982 au Correlation energy state 2: -0.0619055972 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0555844449 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0555844449 au x ensemble derivative state 2: -0.0833766673 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.0833766673 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1091486333 au Individual energy state 2: -0.1393845736 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9697640597 au x energy contribution : 0.4239061205 au c energy contribution : 0.0338705010 au xc energy contribution : 0.4577766215 au x ensemble derivative : -0.1389611122 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1389611122 au ------------------------------------------------- Excitation energy 1 -> 2: 26.3886241781 eV x energy contribution : 11.5350730805 eV c energy contribution : 0.9216632778 eV xc energy contribution : 12.4567363582 eV x ensemble derivative : -3.7813244651 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -3.7813244651 eV ------------------------------------------------- Total CPU time for GOC-RKS = 40.906 seconds