****************************************** * 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 0.87500000 2 0.12500000 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 0.015527 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 1.053840 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.435 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: RMFL20 * ******************************************************************* ------------------------------------------------------------------------------------------ | # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl | ------------------------------------------------------------------------------------------ | 1 | 15.4802768152 | -0.7108930943 | -0.0892408583 | 0.082634 | 2.000019 | | 2 | -1.0479377834 | -0.5264759953 | -0.0802699379 | 0.045487 | 2.000000 | | 3 | -1.0499475597 | -0.5293146417 | -0.0806997675 | 0.006332 | 2.000000 | | 4 | -1.0500028247 | -0.5296648664 | -0.0807695473 | 0.000509 | 2.000000 | | 5 | -1.0500033232 | -0.5297357784 | -0.0807756696 | 0.000127 | 2.000000 | | 6 | -1.0500034481 | -0.5297364180 | -0.0807758473 | 0.000046 | 2.000000 | | 7 | -1.0500035053 | -0.5297311633 | -0.0807754825 | 0.000026 | 2.000000 | | 8 | -1.0500035312 | -0.5297323469 | -0.0807755962 | 0.000011 | 2.000000 | | 9 | -1.0500035367 | -0.5297317104 | -0.0807755338 | 0.000000 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.3105022181 au Kinetic energy: 1.0789694773 au Potential energy: -3.3894716954 au ------------------------------------------------- Two-electron energy: 0.5462129671 au Coulomb energy: 1.1567202113 au Exchange energy: -0.5297317104 au Correlation energy: -0.0807755338 au ------------------------------------------------- Electronic energy: -1.7642892510 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0500035367 au ------------------------------------------------- KS HOMO energy: -12.258888 eV KS LUMO energy: -0.803762 eV KS HOMO-LUMO gap: 11.455125 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.84425201 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-5.91243610 -0.01338210 -0.23227152 39 0.00000000 0.00000000 -1.77387968 -0.44871759 -0.83637889 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 -1.28814575 -0.00049858 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77387968 -0.44871759 -0.83637889 43 0.00049858 -1.28814575 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.64683053 1.25150952 -3.60144689 45 0.00000000 0.00000000 -3.24454865 -0.17208024 -1.00262258 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.31824949 0.00012318 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.24454865 -0.17208024 -1.00262258 49 -0.00012318 0.31824949 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35449662 0.11944635 -1.84638495 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.45050582 2 -0.02953772 3 -0.01062410 4 0.05713440 5 0.07360801 6 0.07360801 7 0.16418609 8 0.19922926 9 0.19922926 10 0.22128056 11 0.27602713 12 0.38909920 13 0.59261241 14 0.59261242 15 0.63993378 16 0.66513199 17 0.66513199 18 0.70736896 19 0.70736896 20 0.78506801 21 0.85213749 22 0.87412417 23 0.87412423 24 0.88436004 25 0.88436004 26 1.04581010 27 1.53249103 28 1.65872877 29 1.65872877 30 2.05139941 31 2.54120078 32 2.70452417 33 3.15554452 34 3.15554452 35 3.18849033 36 3.18849149 37 3.82225661 38 3.98695033 39 3.98695242 40 3.99554552 41 3.99554552 42 4.08410385 43 4.08410385 44 4.72339570 45 5.10609298 46 5.29984493 47 5.29984493 48 5.31223637 49 5.54176952 50 9.44777144 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0500035367 au GIC Ensemble energy: -0.9787992114 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1809376284 au Kinetic energy state 2: 0.3651924194 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6995604153 au Potential energy state 2: -1.2188506560 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3449565473 au Hartree energy state 2: 0.4090600268 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5989183047 au Exchange energy state 2: -0.0454255506 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0867892146 au Correlation energy state 2: -0.0390393328 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0201884329 au c ensemble derivative state 1: -0.0010063182 au xc ensemble derivative state 1: 0.0191821147 au x ensemble derivative state 2: -0.1413190305 au c ensemble derivative state 2: 0.0070442275 au xc ensemble derivative state 2: -0.1342748030 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1259059299 au Individual energy state 2: 0.0509478180 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1768537479 au x energy contribution : 0.5534927540 au c energy contribution : 0.0477498818 au xc energy contribution : 0.6012426359 au x ensemble derivative : -0.1615074634 au c ensemble derivative : 0.0080505457 au xc ensemble derivative : -0.1534569177 au ------------------------------------------------- Excitation energy 1 -> 2: 32.0238216243 eV x energy contribution : 15.0613049895 eV c energy contribution : 1.2993404664 eV xc energy contribution : 16.3606454559 eV x ensemble derivative : -4.3948419322 eV c ensemble derivative : 0.2190665079 eV xc ensemble derivative : -4.1757754243 eV ------------------------------------------------- Total CPU time for GOC-RKS = 111.021 seconds