****************************************** * 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 0.015382 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 1.010951 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.788 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 | 14.1482509088 | -0.7544207984 | -0.0713892753 | 0.140511 | 2.000011 | | 2 | -0.7978832118 | -0.4143319025 | -0.0547129617 | 0.049665 | 2.000000 | | 3 | -0.8196881821 | -0.4783644354 | -0.0591172528 | 0.009628 | 2.000000 | | 4 | -0.8203011500 | -0.4877362182 | -0.0597867477 | 0.000746 | 2.000000 | | 5 | -0.8203081480 | -0.4890130359 | -0.0598751452 | 0.000018 | 2.000000 | | 6 | -0.8203081544 | -0.4890401661 | -0.0598777386 | 0.000008 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9472065527 au Kinetic energy: 1.0578259012 au Potential energy: -3.0050324539 au ------------------------------------------------- Two-electron energy: 0.4126126841 au Coulomb energy: 0.9615305888 au Exchange energy: -0.4890401661 au Correlation energy: -0.0598777386 au ------------------------------------------------- Electronic energy: -1.5345938687 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.8203081544 au ------------------------------------------------- KS HOMO energy: -15.572115 eV KS LUMO energy: -1.952476 eV KS HOMO-LUMO gap: 13.619639 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.91532610 -0.41879847 0.19972663 -0.26843525 0.00000000 2 0.29086553 -0.19767602 0.05573586 0.35261056 0.00000000 3 0.08719655 1.26339464 0.22516903 2.31184166 0.00000000 4 -0.00099466 -1.59142193 -0.59060505 5.43773541 0.00000000 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0.83099691 23 0.83099835 24 0.84217723 25 0.84217758 26 0.99658687 27 1.46052654 28 1.59085208 29 1.59085235 30 1.98864965 31 2.45787873 32 2.61939837 33 3.02558532 34 3.02558549 35 3.08332470 36 3.08332629 37 3.70920100 38 3.88884008 39 3.88884215 40 3.89518338 41 3.89518355 42 3.99200689 43 3.99200711 44 4.62622989 45 5.01216386 46 5.18168790 47 5.18168804 48 5.20756642 49 5.42270476 50 9.32974613 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.8203081544 au GIC Ensemble energy: -0.6965644737 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3170658636 au Kinetic energy state 2: 0.6689659576 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8649330590 au Potential energy state 2: -1.7151815463 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4258402931 au Hartree energy state 2: 0.5747788604 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6617646227 au Exchange energy state 2: -0.2299534812 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0687432458 au Correlation energy state 2: -0.0469331042 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0550268403 au c ensemble derivative state 1: -0.0027962520 au xc ensemble derivative state 1: 0.0522305882 au x ensemble derivative state 2: -0.0825402604 au c ensemble derivative state 2: 0.0041943781 au xc ensemble derivative state 2: -0.0783458823 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0860184683 au Individual energy state 2: -0.1123834818 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9736349865 au x energy contribution : 0.4318111416 au c energy contribution : 0.0218101416 au xc energy contribution : 0.4536212831 au x ensemble derivative : -0.1375671007 au c ensemble derivative : 0.0069906301 au xc ensemble derivative : -0.1305764706 au ------------------------------------------------- Excitation energy 1 -> 2: 26.4939574596 eV x energy contribution : 11.7501796607 eV c energy contribution : 0.5934841812 eV xc energy contribution : 12.3436638418 eV x ensemble derivative : -3.7433914796 eV c ensemble derivative : 0.1902247338 eV xc ensemble derivative : -3.5531667458 eV ------------------------------------------------- Total CPU time for GOC-RKS = 104.094 seconds