****************************************** * 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 0.80000000 2 0.20000000 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 0.000738 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.016603 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.009 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 | 4.1723978508 | -0.7464097638 | -0.1014992977 | 0.096240 | 2.000008 | | 2 | -0.9437752407 | -0.4159786526 | -0.0798117783 | 0.088713 | 2.000000 | | 3 | -0.9638483886 | -0.4506860612 | -0.0830537467 | 0.039503 | 2.000001 | | 4 | -0.9688814802 | -0.4791143006 | -0.0856024011 | 0.000653 | 2.000001 | | 5 | -0.9688820434 | -0.4789691259 | -0.0855903181 | 0.000149 | 2.000001 | | 6 | -0.9688821070 | -0.4788559289 | -0.0855791293 | 0.000008 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.1971616367 au Kinetic energy: 1.0218749492 au Potential energy: -3.2190365859 au ------------------------------------------------- Two-electron energy: 0.5139938155 au Coulomb energy: 1.0784288737 au Exchange energy: -0.4788559289 au Correlation energy: -0.0855791293 au ------------------------------------------------- Electronic energy: -1.6831678213 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9688821070 au ------------------------------------------------- KS HOMO energy: -12.951620 eV KS LUMO energy: -1.066867 eV KS HOMO-LUMO gap: 11.884753 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.73204077 -0.31368123 0.21524976 0.41093929 0.00000000 2 -0.14444763 -0.12187814 0.21096703 6.05895546 0.00000000 3 -0.00762508 -2.79143016 -0.62778994 -4.49154909 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01693925 5 0.00000000 0.00000000 0.00000000 0.00000000 0.02271407 6 -0.02353774 0.02679225 0.01502386 -0.05179214 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.30118259 8 0.00000000 0.00000000 0.00000000 0.00000000 0.40385964 9 0.00908148 0.16675314 0.02503712 1.08359224 0.00000000 10 -0.73204077 0.31368123 0.21524976 -0.41093929 0.00000000 11 -0.14444763 0.12187814 0.21096703 -6.05895546 0.00000000 12 -0.00762508 2.79143016 -0.62778994 4.49154909 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01693925 14 0.00000000 0.00000000 0.00000000 0.00000000 0.02271407 15 0.02353774 0.02679225 -0.01502386 -0.05179214 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.30118259 17 0.00000000 0.00000000 0.00000000 0.00000000 0.40385964 18 -0.00908148 0.16675314 -0.02503712 1.08359224 0.00000000 6 7 8 9 10 1 0.00000000 0.37475657 0.00000000 0.00000000 0.57017823 2 0.00000000 -0.90214605 0.00000000 0.00000000 -29.61416158 3 0.00000000 0.46708852 0.00000000 0.00000000 3.00697089 4 0.02271407 0.00000000 0.01236612 -0.00132959 0.00000000 5 0.01693925 0.00000000 -0.00132959 -0.01236612 0.00000000 6 0.00000000 0.01192436 0.00000000 0.00000000 0.01764317 7 0.40385964 0.00000000 -1.96614770 0.21139812 0.00000000 8 0.30118259 0.00000000 0.21139812 1.96614770 0.00000000 9 0.00000000 1.19883175 0.00000000 0.00000000 -7.42001528 10 0.00000000 0.37475657 0.00000000 0.00000000 -0.57017823 11 0.00000000 -0.90214605 0.00000000 0.00000000 29.61416158 12 0.00000000 0.46708852 0.00000000 0.00000000 -3.00697089 13 0.02271407 0.00000000 -0.01236612 0.00132959 0.00000000 14 0.01693925 0.00000000 0.00132959 0.01236612 0.00000000 15 0.00000000 -0.01192436 0.00000000 0.00000000 0.01764317 16 0.40385964 0.00000000 1.96614770 -0.21139812 0.00000000 17 0.30118259 0.00000000 -0.21139812 -1.96614770 0.00000000 18 0.00000000 -1.19883175 0.00000000 0.00000000 -7.42001528 11 12 13 14 15 1 -1.33876222 1.59104855 0.00000000 0.00000000 0.70460986 2 0.62550862 25.37771355 0.00000000 0.00000000 -0.41961191 3 -0.21173569 -0.75444393 0.00000000 0.00000000 0.14766620 4 0.00000000 0.00000000 -0.19300316 0.64065533 0.00000000 5 0.00000000 0.00000000 -0.64065533 -0.19300316 0.00000000 6 -0.01624913 -0.44371013 0.00000000 0.00000000 -0.76325393 7 0.00000000 0.00000000 0.09278435 -0.30798867 0.00000000 8 0.00000000 0.00000000 0.30798867 0.09278435 0.00000000 9 1.00323330 7.17472182 0.00000000 0.00000000 0.47685425 10 -1.33876222 -1.59104855 0.00000000 0.00000000 0.70460986 11 0.62550862 -25.37771355 0.00000000 0.00000000 -0.41961191 12 -0.21173569 0.75444393 0.00000000 0.00000000 0.14766620 13 0.00000000 0.00000000 -0.19300316 0.64065533 0.00000000 14 0.00000000 0.00000000 -0.64065533 -0.19300316 0.00000000 15 0.01624913 -0.44371013 0.00000000 0.00000000 0.76325393 16 0.00000000 0.00000000 0.09278435 -0.30798867 0.00000000 17 0.00000000 0.00000000 0.30798867 0.09278435 0.00000000 18 -1.00323330 7.17472182 0.00000000 0.00000000 -0.47685425 16 17 18 1 0.00000000 0.00000000 -4.41079601 2 0.00000000 0.00000000 8.14830521 3 0.00000000 0.00000000 -0.45544652 4 1.06259146 0.11906974 0.00000000 5 -0.11906974 1.06259146 0.00000000 6 0.00000000 0.00000000 -2.16512256 7 -0.77248297 -0.08656134 0.00000000 8 0.08656134 -0.77248297 0.00000000 9 0.00000000 0.00000000 2.21163604 10 0.00000000 0.00000000 4.41079601 11 0.00000000 0.00000000 -8.14830521 12 0.00000000 0.00000000 0.45544652 13 -1.06259146 -0.11906974 0.00000000 14 0.11906974 -1.06259146 0.00000000 15 0.00000000 0.00000000 -2.16512256 16 0.77248297 0.08656134 0.00000000 17 -0.08656134 0.77248297 0.00000000 18 0.00000000 0.00000000 2.21163604 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.47596327 2 -0.03920665 3 -0.01067562 4 0.06822043 5 0.10326945 6 0.10326945 7 0.25246879 8 0.30082058 9 0.30082058 10 0.38551364 11 0.47234335 12 0.91630882 13 1.21550575 14 1.21550575 15 1.66130622 16 1.83517535 17 1.83517535 18 3.21900606 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9688821070 au GIC Ensemble energy: -0.8712617378 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1700461666 au Kinetic energy state 2: 0.4291900792 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6901340913 au Potential energy state 2: -1.3346465644 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3583150949 au Hartree energy state 2: 0.4469858348 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5764897568 au Exchange energy state 2: -0.0883206175 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0952111170 au Correlation energy state 2: -0.0470511783 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: -1.1191879892 au Individual energy state 2: 0.1204432680 au ------------------------------------------------- Excitation energy 1 -> 2: 1.2396312572 au x energy contribution : 0.4881691393 au c energy contribution : 0.0481599387 au xc energy contribution : 0.5363290780 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 33.7320846618 eV x energy contribution : 13.2837588923 eV c energy contribution : 1.3104986828 eV xc energy contribution : 14.5942575751 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 = 4.337 seconds