****************************************** * 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 0.57500000 2 0.42500000 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 0.000760 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.015942 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: 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 | 3.0259856228 | -0.6398173534 | -0.0629410011 | 0.076471 | 2.000006 | | 2 | -0.7865428960 | -0.4470172943 | -0.0562355544 | 0.039029 | 2.000000 | | 3 | -0.7925395564 | -0.4919109079 | -0.0587279220 | 0.004310 | 2.000001 | | 4 | -0.7928273473 | -0.4815126928 | -0.0580631138 | 0.001314 | 2.000001 | | 5 | -0.7928401413 | -0.4832432086 | -0.0581635234 | 0.000066 | 2.000001 | | 6 | -0.7928401848 | -0.4833377713 | -0.0581686515 | 0.000001 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9103415061 au Kinetic energy: 1.0302383927 au Potential energy: -2.9405798988 au ------------------------------------------------- Two-electron energy: 0.4032156071 au Coulomb energy: 0.9447220299 au Exchange energy: -0.4833377713 au Correlation energy: -0.0581686515 au ------------------------------------------------- Electronic energy: -1.5071258990 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.7928401848 au ------------------------------------------------- KS HOMO energy: -15.792195 eV KS LUMO energy: -2.040170 eV KS HOMO-LUMO gap: 13.752025 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.78085819 0.46370358 0.24242424 0.40750797 0.00000000 2 -0.11365452 0.78055294 0.14155834 4.66206581 0.00000000 3 -0.00429541 1.80870505 -0.59602263 -4.84035669 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.04105671 5 0.00000000 0.00000000 0.00000000 0.00000000 0.01356493 6 -0.03064582 -0.03989468 0.01791018 -0.04735749 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.47143773 8 0.00000000 0.00000000 0.00000000 0.00000000 0.15576067 9 0.01169348 -0.07904814 0.06358712 0.80851683 0.00000000 10 -0.78086035 -0.46370099 0.24242956 -0.40750579 0.00000000 11 -0.11365354 -0.78055294 0.14156863 -4.66206676 0.00000000 12 -0.00429542 -1.80870824 -0.59602651 4.84035541 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.04105694 14 0.00000000 0.00000000 0.00000000 0.00000000 0.01356501 15 0.03064562 -0.03989513 -0.01790972 -0.04735785 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.47144266 17 0.00000000 0.00000000 0.00000000 0.00000000 0.15576230 18 -0.01169410 -0.07905066 -0.06358685 0.80851492 0.00000000 6 7 8 9 10 1 0.00000000 0.39351847 0.00000000 0.00000000 -0.62607657 2 0.00000000 -0.93702505 0.00000000 0.00000000 28.66807963 3 0.00000000 0.50855017 0.00000000 0.00000000 -3.18858352 4 -0.01356493 0.00000000 0.00383040 -0.00184330 0.00000000 5 -0.04105671 0.00000000 -0.00184330 -0.00383040 0.00000000 6 0.00000000 0.02136983 0.00000000 0.00000000 -0.00664843 7 -0.15576067 0.00000000 -1.77647389 0.85489152 0.00000000 8 -0.47143773 0.00000000 0.85489152 1.77647389 0.00000000 9 0.00000000 1.14330613 0.00000000 0.00000000 7.10827433 10 0.00000000 0.39352209 0.00000000 0.00000000 0.62608057 11 0.00000000 -0.93700005 0.00000000 0.00000000 -28.66808169 12 0.00000000 0.50854494 0.00000000 0.00000000 3.18858448 13 -0.01356501 0.00000000 -0.00383050 0.00184335 0.00000000 14 -0.04105694 0.00000000 0.00184335 0.00383050 0.00000000 15 0.00000000 -0.02136952 0.00000000 0.00000000 -0.00664807 16 -0.15576230 0.00000000 1.77647266 -0.85489093 0.00000000 17 -0.47144266 0.00000000 -0.85489093 -1.77647266 0.00000000 18 0.00000000 -1.14331213 0.00000000 0.00000000 7.10827804 11 12 13 14 15 1 -1.29062518 1.60061458 0.00000000 0.00000000 0.72273040 2 0.58971896 26.63323830 0.00000000 0.00000000 -0.43350148 3 -0.20391877 -0.83815460 0.00000000 0.00000000 0.15337135 4 0.00000000 0.00000000 -0.12718258 -0.65608396 0.00000000 5 0.00000000 0.00000000 -0.65608396 0.12718258 0.00000000 6 -0.01815191 -0.41520257 0.00000000 0.00000000 -0.76268972 7 0.00000000 0.00000000 0.06333625 0.32672636 0.00000000 8 0.00000000 0.00000000 0.32672636 -0.06333625 0.00000000 9 1.05964542 7.49802046 0.00000000 0.00000000 0.48746305 10 -1.29062397 -1.60061353 0.00000000 0.00000000 0.72272588 11 0.58960561 -26.63323920 0.00000000 0.00000000 -0.43350091 12 -0.20390611 0.83815498 0.00000000 0.00000000 0.15337085 13 0.00000000 0.00000000 -0.12718289 -0.65608557 0.00000000 14 0.00000000 0.00000000 -0.65608557 0.12718289 0.00000000 15 0.01815167 -0.41520312 0.00000000 0.00000000 0.76269083 16 0.00000000 0.00000000 0.06333649 0.32672760 0.00000000 17 0.00000000 0.00000000 0.32672760 -0.06333649 0.00000000 18 -1.05961668 7.49802034 0.00000000 0.00000000 -0.48746292 16 17 18 1 0.00000000 0.00000000 -4.38678744 2 0.00000000 0.00000000 8.40328522 3 0.00000000 0.00000000 -0.46319418 4 1.06028487 0.13860719 0.00000000 5 -0.13860719 1.06028487 0.00000000 6 0.00000000 0.00000000 -2.17073145 7 -0.78574916 -0.10271813 0.00000000 8 0.10271813 -0.78574916 0.00000000 9 0.00000000 0.00000000 2.28445317 10 0.00000000 0.00000000 4.38678782 11 0.00000000 0.00000000 -8.40328540 12 0.00000000 0.00000000 0.46319424 13 -1.06028384 -0.13860706 0.00000000 14 0.13860706 -1.06028384 0.00000000 15 0.00000000 0.00000000 -2.17073095 16 0.78574877 0.10271808 0.00000000 17 -0.10271808 0.78574877 0.00000000 18 0.00000000 0.00000000 2.28445296 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.58035246 2 -0.07497488 3 -0.02554567 4 0.04355177 5 0.06624414 6 0.06624414 7 0.21879449 8 0.26943107 9 0.26943107 10 0.34925868 11 0.42603703 12 0.84866781 13 1.12928791 14 1.12928791 15 1.57220802 16 1.75497542 17 1.75497542 18 3.12151668 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.7928401848 au GIC Ensemble energy: -0.6708536336 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2784904472 au Kinetic energy state 2: 0.6943679660 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8210527587 au Potential energy state 2: -1.7493519118 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4238682474 au Hartree energy state 2: 0.5838395230 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6608964558 au Exchange energy state 2: -0.2431113158 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0669949024 au Correlation energy state 2: -0.0465742147 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0573807513 au c ensemble derivative state 1: -0.0029379226 au xc ensemble derivative state 1: 0.0544428287 au x ensemble derivative state 2: -0.0776327812 au c ensemble derivative state 2: 0.0039748364 au xc ensemble derivative state 2: -0.0736579447 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.0778568793 au Individual energy state 2: -0.1202021837 au ------------------------------------------------- Excitation energy 1 -> 2: 0.9576546956 au x energy contribution : 0.4177851400 au c energy contribution : 0.0204206877 au xc energy contribution : 0.4382058277 au x ensemble derivative : -0.1350135324 au c ensemble derivative : 0.0069127590 au xc ensemble derivative : -0.1281007735 au ------------------------------------------------- Excitation energy 1 -> 2: 26.0591115954 eV x energy contribution : 11.3685127174 eV c energy contribution : 0.5556752168 eV xc energy contribution : 11.9241879342 eV x ensemble derivative : -3.6739053490 eV c ensemble derivative : 0.1881057532 eV xc ensemble derivative : -3.4857995958 eV ------------------------------------------------- Total CPU time for GOC-RKS = 7.636 seconds