****************************************** * 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 0.001353 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.022603 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.010 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 | 4.7155790294 | -0.8670762910 | -0.1000315272 | 0.103574 | 2.000010 | | 2 | -1.0273465652 | -0.4538868372 | -0.0771669529 | 0.113484 | 2.000000 | | 3 | -1.0503523823 | -0.4856887008 | -0.0796663666 | 0.069096 | 2.000001 | | 4 | -1.0634358813 | -0.5334015394 | -0.0832675103 | 0.000564 | 2.000001 | | 5 | -1.0634383222 | -0.5341597791 | -0.0833315790 | 0.000179 | 2.000001 | | 6 | -1.0634383908 | -0.5340458794 | -0.0833231346 | 0.000007 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.3431394965 au Kinetic energy: 1.0537403827 au Potential energy: -3.3968798793 au ------------------------------------------------- Two-electron energy: 0.5654153914 au Coulomb energy: 1.1827844054 au Exchange energy: -0.5340458794 au Correlation energy: -0.0833231346 au ------------------------------------------------- Electronic energy: -1.7777241051 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0634383908 au ------------------------------------------------- KS HOMO energy: -11.797959 eV KS LUMO energy: -0.616643 eV KS HOMO-LUMO gap: 11.181317 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.71476438 0.26737423 -0.20687595 0.40576615 0.00000000 2 0.15472641 -0.28845012 -0.23697021 6.57094014 0.00000000 3 0.00999953 3.13665626 0.63905195 -4.31167967 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 0.01360510 5 0.00000000 0.00000000 0.00000000 0.00000000 0.01865009 6 0.02072449 -0.02228466 -0.01434253 -0.05321464 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.29839419 8 0.00000000 0.00000000 0.00000000 0.00000000 0.40904340 9 -0.00914485 -0.23582146 -0.00626588 1.19154761 0.00000000 10 0.71476080 -0.26740447 -0.20681980 -0.40577648 0.00000000 11 0.15469926 0.28840821 -0.23711362 -6.57094099 0.00000000 12 0.00999866 -3.13655180 0.63946614 4.31169400 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.01360536 14 0.00000000 0.00000000 0.00000000 0.00000000 0.01865044 15 -0.02072454 -0.02228243 0.01434597 -0.05321431 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.29838377 17 0.00000000 0.00000000 0.00000000 0.00000000 0.40902912 18 0.00915177 -0.23582029 0.00634200 1.19155240 0.00000000 6 7 8 9 10 1 0.00000000 0.37192797 0.00000000 0.00000000 0.55122611 2 0.00000000 -0.88964646 0.00000000 0.00000000 -29.86833179 3 0.00000000 0.45115261 0.00000000 0.00000000 2.93589928 4 0.01865009 0.00000000 -0.01490040 -0.00145289 0.00000000 5 -0.01360510 0.00000000 0.00145289 -0.01490040 0.00000000 6 0.00000000 0.00900529 0.00000000 0.00000000 0.02128309 7 0.40904340 0.00000000 1.96997108 0.19208509 0.00000000 8 -0.29839419 0.00000000 -0.19208509 1.96997108 0.00000000 9 0.00000000 1.21376566 0.00000000 0.00000000 -7.50835574 10 0.00000000 0.37192077 0.00000000 0.00000000 -0.55122226 11 0.00000000 -0.88954196 0.00000000 0.00000000 29.86833158 12 0.00000000 0.45116466 0.00000000 0.00000000 -2.93589593 13 0.01865044 0.00000000 0.01489946 0.00145279 0.00000000 14 -0.01360536 0.00000000 -0.00145279 0.01489946 0.00000000 15 0.00000000 -0.00900599 0.00000000 0.00000000 0.02128356 16 0.40902912 0.00000000 -1.96997517 -0.19208549 0.00000000 17 -0.29838377 0.00000000 0.19208549 -1.96997517 0.00000000 18 0.00000000 -1.21379276 0.00000000 0.00000000 -7.50834353 11 12 13 14 15 1 -1.35387483 -1.58629626 0.00000000 0.00000000 0.69745331 2 0.63461091 -24.97267263 0.00000000 0.00000000 -0.41497575 3 -0.21320137 0.72869557 0.00000000 0.00000000 0.14570238 4 0.00000000 0.00000000 0.04110987 -0.66803509 0.00000000 5 0.00000000 0.00000000 -0.66803509 -0.04110987 0.00000000 6 -0.01492640 0.45266191 0.00000000 0.00000000 -0.76341565 7 0.00000000 0.00000000 -0.01951380 0.31709920 0.00000000 8 0.00000000 0.00000000 0.31709920 0.01951380 0.00000000 9 0.98671116 -7.06980559 0.00000000 0.00000000 0.47406315 10 -1.35387382 1.58629910 0.00000000 0.00000000 0.69745593 11 0.63482795 24.97267022 0.00000000 0.00000000 -0.41497201 12 -0.21323365 -0.72869343 0.00000000 0.00000000 0.14570388 13 0.00000000 0.00000000 0.04110973 -0.66803285 0.00000000 14 0.00000000 0.00000000 -0.66803285 -0.04110973 0.00000000 15 0.01492689 0.45266119 0.00000000 0.00000000 0.76341553 16 0.00000000 0.00000000 -0.01951384 0.31709977 0.00000000 17 0.00000000 0.00000000 0.31709977 0.01951384 0.00000000 18 -0.98676686 -7.06980508 0.00000000 0.00000000 -0.47406484 16 17 18 1 0.00000000 0.00000000 -4.41843745 2 0.00000000 0.00000000 8.07066151 3 0.00000000 0.00000000 -0.45295482 4 1.05769481 0.15648952 0.00000000 5 -0.15648952 1.05769481 0.00000000 6 0.00000000 0.00000000 -2.16325258 7 -0.76430992 -0.11308224 0.00000000 8 0.11308224 -0.76430992 0.00000000 9 0.00000000 0.00000000 2.18945369 10 0.00000000 0.00000000 4.41843784 11 0.00000000 0.00000000 -8.07066149 12 0.00000000 0.00000000 0.45295469 13 -1.05769621 -0.15648973 0.00000000 14 0.15648973 -1.05769621 0.00000000 15 0.00000000 0.00000000 -2.16325276 16 0.76431072 0.11308235 0.00000000 17 -0.11308235 0.76431072 0.00000000 18 0.00000000 0.00000000 2.18945400 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.43356702 2 -0.02266120 3 0.00070410 4 0.08474413 5 0.12320260 6 0.12320260 7 0.27190979 8 0.31919378 9 0.31919378 10 0.40501574 11 0.49618972 12 0.94709250 13 1.25364630 14 1.25364630 15 1.69901225 16 1.87036047 17 1.87036047 18 3.25815262 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0634383908 au GIC Ensemble energy: -1.0049961504 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1312740852 au Kinetic energy state 2: 0.3559370602 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6405499111 au Potential energy state 2: -1.2038495930 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3336956758 au Hartree energy state 2: 0.4093190262 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5894828889 au Exchange energy state 2: -0.0351127939 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0883601942 au Correlation energy state 2: -0.0383032487 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0164073380 au c ensemble derivative state 1: -0.0008259363 au xc ensemble derivative state 1: 0.0155814017 au x ensemble derivative state 2: -0.1476660420 au c ensemble derivative state 2: 0.0074334266 au xc ensemble derivative state 2: -0.1402326153 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1235561171 au Individual energy state 2: 0.0620435497 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1855996668 au x energy contribution : 0.5543700950 au c energy contribution : 0.0500569455 au xc energy contribution : 0.6044270405 au x ensemble derivative : -0.1640733800 au c ensemble derivative : 0.0082593629 au xc ensemble derivative : -0.1558140170 au ------------------------------------------------- Excitation energy 1 -> 2: 32.2618101997 eV x energy contribution : 15.0851786518 eV c energy contribution : 1.3621188681 eV xc energy contribution : 16.4472975199 eV x ensemble derivative : -4.4646640780 eV c ensemble derivative : 0.2247487133 eV xc ensemble derivative : -4.2399153648 eV ------------------------------------------------- Total CPU time for GOC-RKS = 8.148 seconds