****************************************** * 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 0.50000000 2 0.50000000 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 0.015816 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.866855 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.449 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 | 13.3386985615 | -0.7559715386 | -0.0995795753 | 0.174348 | 2.000008 | | 2 | -0.7204230064 | -0.3935758790 | -0.0712284385 | 0.046976 | 2.000000 | | 3 | -0.7525152290 | -0.4911686811 | -0.0812840904 | 0.007399 | 2.000000 | | 4 | -0.7527581396 | -0.4861088680 | -0.0808717308 | 0.001128 | 2.000000 | | 5 | -0.7527691694 | -0.4875290803 | -0.0810081770 | 0.000152 | 2.000000 | | 6 | -0.7527694853 | -0.4878372324 | -0.0810381806 | 0.000008 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8282430010 au Kinetic energy: 1.0828541655 au Potential energy: -2.9110971665 au ------------------------------------------------- Two-electron energy: 0.3611878015 au Coulomb energy: 0.9300632144 au Exchange energy: -0.4878372324 au Correlation energy: -0.0810381806 au ------------------------------------------------- Electronic energy: -1.4670551996 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.7527694853 au ------------------------------------------------- KS HOMO energy: -16.849352 eV KS LUMO energy: -2.533355 eV KS HOMO-LUMO gap: 14.315997 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.94204208 0.47826333 0.22404724 0.00000000 0.00000000 2 0.29242586 0.23773642 0.07078092 0.00000000 0.00000000 3 0.08056385 -1.05228585 0.13520758 0.00000000 0.00000000 4 -0.00179565 1.14094643 -0.55666538 0.00000000 0.00000000 5 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-1.30638523 0.07392492 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77861967 -0.52615790 -0.85142383 43 -0.07392492 -1.30638526 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.59827784 1.20640139 -3.61948736 45 0.00000000 0.00000000 -3.30531973 -0.23018544 -1.02865270 46 0.00000000 0.00000000 -0.00000002 -0.00000000 0.00000000 47 0.30938653 -0.01750737 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.30531943 -0.23018543 -1.02865270 49 0.01750737 0.30938650 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35021172 0.09917500 -1.87006760 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.61920227 2 -0.09309906 3 -0.03362376 4 0.02178784 5 0.02178894 6 0.02661258 7 0.12523730 8 0.16152485 9 0.16152567 10 0.18978731 11 0.23025981 12 0.34430241 13 0.53440823 14 0.53441422 15 0.56700493 16 0.56700581 17 0.57220543 18 0.64498512 19 0.64498612 20 0.72217145 21 0.77851970 22 0.81342346 23 0.81342707 24 0.82574055 25 0.82574152 26 0.97817811 27 1.43276382 28 1.56444377 29 1.56444488 30 1.96358561 31 2.42720416 32 2.58649282 33 2.97832262 34 2.97832341 35 3.04458350 36 3.04458606 37 3.66567082 38 3.85079943 39 3.85080130 40 3.85594656 41 3.85594728 42 3.95506860 43 3.95506951 44 4.58799205 45 4.97749141 46 5.13661001 47 5.13661103 48 5.16745392 49 5.37715991 50 9.28363170 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.7527694853 au GIC Ensemble energy: -0.6347832388 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3641787818 au Kinetic energy state 2: 0.8015295492 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.9185864852 au Potential energy state 2: -1.9036078479 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4520038913 au Hartree energy state 2: 0.6440950303 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6772876923 au Exchange energy state 2: -0.2983867724 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0954618126 au Correlation energy state 2: -0.0666145485 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0667370432 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0667370432 au x ensemble derivative state 2: -0.0667370432 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: -0.0667370432 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0941305595 au Individual energy state 2: -0.1754359182 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9186946414 au x energy contribution : 0.3789009199 au c energy contribution : 0.0288472642 au xc energy contribution : 0.4077481841 au x ensemble derivative : -0.1334740863 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : -0.1334740863 au ------------------------------------------------- Excitation energy 1 -> 2: 24.9989545205 eV x energy contribution : 10.3104191946 eV c energy contribution : 0.7849740409 eV xc energy contribution : 11.0953932355 eV x ensemble derivative : -3.6320148864 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : -3.6320148864 eV ------------------------------------------------- Total CPU time for GOC-RKS = 43.746 seconds