****************************************** * 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 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Atom n. 2 number of shells 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Number of shells 10 ------------------ ------------------ Number of basis functions 18 ------------------ ---------------------------------------------------------- Number of states in ensemble = 2 ---------------------------------------------------------- ---------------------------------------------------------- Ensemble weights ---------------------------------------------------------- 1 1 0.90000000 2 0.10000000 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 ----------------------------------------------------------------------- 1-3 S 0.0000 0.0000 0.0000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 4-9 P 0.0000 0.0000 0.0000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 10-12 S 0.0000 0.0000 1.4000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 13-18 P 0.0000 0.0000 1.4000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 55 significant shell pairs computed in 0.001313 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.023695 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.012 seconds Lowdin orthogonalization ---------------------------------------------------------- Quadrature grid: SG-1 ---------------------------------------------------------- Radial precision = 0.1E-06 Number of radial points = 74 Number of angular points = 194 Total number of points = 14356 ************************************************ * Restricted Kohn-Sham calculation * * *** for ensembles *** * ************************************************ ******************************************************************* * EXCHANGE RUNG * ******************************************************************* * 1st rung of Jacob's ladder: local-density approximation (LDA) * * You have selected the following functional: RS51 * ******************************************************************* ******************************************************************* * 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 | 4.7424289523 | -0.8403310291 | -0.1079943331 | 0.103430 | 2.000010 | | 2 | -1.0157030377 | -0.4364732740 | -0.0824015916 | 0.115683 | 2.000000 | | 3 | -1.0393106332 | -0.4672957652 | -0.0851657020 | 0.071310 | 2.000001 | | 4 | -1.0532384569 | -0.5148342727 | -0.0892536241 | 0.000669 | 2.000001 | | 5 | -1.0532416295 | -0.5156696461 | -0.0893331675 | 0.000204 | 2.000001 | | 6 | -1.0532417086 | -0.5155580492 | -0.0893237307 | 0.000013 | 2.000001 | | 7 | -1.0532417094 | -0.5155557460 | -0.0893235320 | 0.000004 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.3404442153 au Kinetic energy: 1.0460646425 au Potential energy: -3.3865088579 au ------------------------------------------------- Two-electron energy: 0.5729167917 au Coulomb energy: 1.1777960697 au Exchange energy: -0.5155557460 au Correlation energy: -0.0893235320 au ------------------------------------------------- Electronic energy: -1.7675274236 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0532417094 au ------------------------------------------------- KS HOMO energy: -11.648668 eV KS LUMO energy: -0.585858 eV KS HOMO-LUMO gap: 11.062810 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.71101817 0.26038051 -0.20651461 0.40298073 0.00000000 2 0.15688943 -0.31619688 -0.23969079 6.65005197 0.00000000 3 0.01041804 3.17511694 0.63952399 -4.29049787 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00986613 5 0.00000000 0.00000000 0.00000000 0.00000000 0.01988087 6 0.02044618 -0.02154373 -0.01423658 -0.05304756 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.22526730 8 0.00000000 0.00000000 0.00000000 0.00000000 0.45392753 9 -0.00905037 -0.23877299 -0.00460115 1.20851318 0.00000000 10 0.71102302 -0.26050269 -0.20628789 -0.40301660 0.00000000 11 0.15676030 0.31600972 -0.24034740 -6.65006031 0.00000000 12 0.01041464 -3.17466394 0.64135112 4.29055992 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00986777 14 0.00000000 0.00000000 0.00000000 0.00000000 0.01988416 15 -0.02044498 -0.02153571 0.01424968 -0.05304861 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.22524818 17 0.00000000 0.00000000 0.00000000 0.00000000 0.45388899 18 0.00908715 -0.23878334 0.00493497 1.20851806 0.00000000 6 7 8 9 10 1 0.00000000 0.37032049 0.00000000 0.00000000 0.54748130 2 0.00000000 -0.88768259 0.00000000 0.00000000 -29.92203514 3 0.00000000 0.44926497 0.00000000 0.00000000 2.92700172 4 0.01988087 0.00000000 0.01545927 -0.00116138 0.00000000 5 0.00986613 0.00000000 0.00116138 0.01545927 0.00000000 6 0.00000000 0.00847709 0.00000000 0.00000000 0.02214107 7 0.45392753 0.00000000 -1.97413136 0.14830676 0.00000000 8 0.22526730 0.00000000 -0.14830676 -1.97413136 0.00000000 9 0.00000000 1.21677281 0.00000000 0.00000000 -7.52665122 10 0.00000000 0.37031229 0.00000000 0.00000000 -0.54749904 11 0.00000000 -0.88699173 0.00000000 0.00000000 29.92205448 12 0.00000000 0.44929453 0.00000000 0.00000000 -2.92699517 13 0.01988416 0.00000000 -0.01545513 0.00116107 0.00000000 14 0.00986777 0.00000000 -0.00116107 -0.01545513 0.00000000 15 0.00000000 -0.00847802 0.00000000 0.00000000 0.02214045 16 0.45388899 0.00000000 1.97413998 -0.14830741 0.00000000 17 0.22524818 0.00000000 0.14830741 1.97413998 0.00000000 18 0.00000000 -1.21694856 0.00000000 0.00000000 -7.52662367 11 12 13 14 15 1 -1.35674268 -1.58549245 0.00000000 0.00000000 0.69671128 2 0.63671792 -24.89199843 0.00000000 0.00000000 -0.41428126 3 -0.21378562 0.72381259 0.00000000 0.00000000 0.14542725 4 0.00000000 0.00000000 -0.16537818 -0.64857273 0.00000000 5 0.00000000 0.00000000 -0.64857273 0.16537818 0.00000000 6 -0.01485720 0.45441482 0.00000000 0.00000000 -0.76342856 7 0.00000000 0.00000000 0.07832972 0.30719000 0.00000000 8 0.00000000 0.00000000 0.30719000 -0.07832972 0.00000000 9 0.98328261 -7.04873430 0.00000000 0.00000000 0.47338118 10 -1.35673659 1.58549200 0.00000000 0.00000000 0.69668678 11 0.63666515 24.89199548 0.00000000 0.00000000 -0.41427972 12 -0.21384293 -0.72380570 0.00000000 0.00000000 0.14543135 13 0.00000000 0.00000000 -0.16537934 -0.64857727 0.00000000 14 0.00000000 0.00000000 -0.64857727 0.16537934 0.00000000 15 0.01485651 0.45441667 0.00000000 0.00000000 0.76343626 16 0.00000000 0.00000000 0.07833324 0.30720380 0.00000000 17 0.00000000 0.00000000 0.30720380 -0.07833324 0.00000000 18 -0.98326639 -7.04873427 0.00000000 0.00000000 -0.47338238 16 17 18 1 0.00000000 0.00000000 -4.41985767 2 0.00000000 0.00000000 8.05506858 3 0.00000000 0.00000000 -0.45254709 4 1.06095205 0.13257654 0.00000000 5 -0.13257654 1.06095205 0.00000000 6 0.00000000 0.00000000 -2.16288944 7 -0.76569385 -0.09568109 0.00000000 8 0.09568109 -0.76569385 0.00000000 9 0.00000000 0.00000000 2.18497658 10 0.00000000 0.00000000 4.41986139 11 0.00000000 0.00000000 -8.05506960 12 0.00000000 0.00000000 0.45254685 13 -1.06094912 -0.13257618 0.00000000 14 0.13257618 -1.06094912 0.00000000 15 0.00000000 0.00000000 -2.16288632 16 0.76569407 0.09568111 0.00000000 17 -0.09568111 0.76569407 0.00000000 18 0.00000000 0.00000000 2.18497604 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.42808064 2 -0.02152987 3 0.00121323 4 0.08641082 5 0.12452342 6 0.12452342 7 0.27336549 8 0.32010008 9 0.32010008 10 0.40668768 11 0.49854057 12 0.95098712 13 1.25819288 14 1.25819288 15 1.70395408 16 1.87472262 17 1.87472262 18 3.26381969 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0532417094 au GIC Ensemble energy: -0.9943924944 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1237951641 au Kinetic energy state 2: 0.3464899488 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6309094419 au Potential energy state 2: -1.1869036021 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3290480147 au Hartree energy state 2: 0.4050207144 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5693599441 au Exchange energy state 2: -0.0313179626 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0948730964 au Correlation energy state 2: -0.0393774525 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0000000000 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0000000000 au x ensemble derivative state 2: 0.0000000000 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: 0.0000000000 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1280135894 au Individual energy state 2: 0.2081973603 au ------------------------------------------------- Excitation energy 1 -> 2: 1.3362109497 au x energy contribution : 0.5380419816 au c energy contribution : 0.0554956439 au xc energy contribution : 0.5935376255 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 36.3601519553 eV x energy contribution : 14.6408680554 eV c energy contribution : 1.5101133899 eV xc energy contribution : 16.1509814453 eV x ensemble derivative : 0.0000000000 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : 0.0000000000 eV ------------------------------------------------- Total CPU time for GOC-RKS = 5.318 seconds