****************************************** * 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 0.000882 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.028298 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.011 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 | 4.1397661802 | -0.7937269409 | -0.0868137912 | 0.096590 | 2.000008 | | 2 | -0.9644235988 | -0.4487702728 | -0.0697027199 | 0.086416 | 2.000000 | | 3 | -0.9834573050 | -0.4860634421 | -0.0723741238 | 0.036636 | 2.000001 | | 4 | -0.9876795968 | -0.5138378617 | -0.0742752303 | 0.000523 | 2.000001 | | 5 | -0.9876799548 | -0.5137645019 | -0.0742707713 | 0.000136 | 2.000001 | | 6 | -0.9876800066 | -0.5136552052 | -0.0742623996 | 0.000008 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.2028444259 au Kinetic energy: 1.0373713866 au Potential energy: -3.2402158125 au ------------------------------------------------- Two-electron energy: 0.5008787051 au Coulomb energy: 1.0887963099 au Exchange energy: -0.5136552052 au Correlation energy: -0.0742623996 au ------------------------------------------------- Electronic energy: -1.7019657208 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9876800066 au ------------------------------------------------- KS HOMO energy: -13.233444 eV KS LUMO energy: -1.139539 eV KS HOMO-LUMO gap: 12.093905 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.73881464 -0.32855308 0.21642505 0.41419735 0.00000000 2 -0.14050654 -0.16686507 0.20487950 5.91055474 0.00000000 3 -0.00712084 -2.70726786 -0.62516734 -4.52974541 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.02933952 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00634344 6 -0.02408114 0.02825033 0.01523506 -0.05186278 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.49162905 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.10629415 9 0.00962912 0.16316771 0.02881276 1.05310447 0.00000000 10 -0.73881464 0.32855308 0.21642505 -0.41419735 0.00000000 11 -0.14050654 0.16686507 0.20487950 -5.91055474 0.00000000 12 -0.00712084 2.70726786 -0.62516734 4.52974541 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.02933952 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00634344 15 0.02408114 0.02825033 -0.01523506 -0.05186278 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.49162905 17 0.00000000 0.00000000 0.00000000 0.00000000 -0.10629415 18 -0.00962912 0.16316771 -0.02881276 1.05310447 0.00000000 6 7 8 9 10 1 0.00000000 0.37716419 0.00000000 0.00000000 0.57706817 2 0.00000000 -0.90605607 0.00000000 0.00000000 -29.50449998 3 0.00000000 0.47095362 0.00000000 0.00000000 3.02405639 4 -0.00634344 0.00000000 0.01126728 0.00229183 0.00000000 5 0.02933952 0.00000000 -0.00229183 0.01126728 0.00000000 6 0.00000000 0.01287816 0.00000000 0.00000000 0.01614143 7 -0.10629415 0.00000000 -1.93712882 -0.39402339 0.00000000 8 0.49162905 0.00000000 0.39402339 -1.93712882 0.00000000 9 0.00000000 1.19317860 0.00000000 0.00000000 -7.38348638 10 0.00000000 0.37716419 0.00000000 0.00000000 -0.57706817 11 0.00000000 -0.90605607 0.00000000 0.00000000 29.50449998 12 0.00000000 0.47095362 0.00000000 0.00000000 -3.02405639 13 -0.00634344 0.00000000 -0.01126728 -0.00229183 0.00000000 14 0.02933952 0.00000000 0.00229183 -0.01126728 0.00000000 15 0.00000000 -0.01287816 0.00000000 0.00000000 0.01614143 16 -0.10629415 0.00000000 1.93712882 0.39402339 0.00000000 17 0.49162905 0.00000000 -0.39402339 1.93712882 0.00000000 18 0.00000000 -1.19317860 0.00000000 0.00000000 -7.38348638 11 12 13 14 15 1 -1.33339600 1.59232653 0.00000000 0.00000000 0.70606896 2 0.62188066 25.53012465 0.00000000 0.00000000 -0.42093232 3 -0.21057555 -0.76396586 0.00000000 0.00000000 0.14819938 4 0.00000000 0.00000000 0.11414488 -0.65921335 0.00000000 5 0.00000000 0.00000000 0.65921335 0.11414488 0.00000000 6 -0.01636946 -0.44035177 0.00000000 0.00000000 -0.76321473 7 0.00000000 0.00000000 -0.05509602 0.31819236 0.00000000 8 0.00000000 0.00000000 -0.31819236 -0.05509602 0.00000000 9 1.00927791 7.21427298 0.00000000 0.00000000 0.47805229 10 -1.33339600 -1.59232653 0.00000000 0.00000000 0.70606896 11 0.62188066 -25.53012465 0.00000000 0.00000000 -0.42093232 12 -0.21057555 0.76396586 0.00000000 0.00000000 0.14819938 13 0.00000000 0.00000000 0.11414488 -0.65921335 0.00000000 14 0.00000000 0.00000000 0.65921335 0.11414488 0.00000000 15 0.01636946 -0.44035177 0.00000000 0.00000000 0.76321473 16 0.00000000 0.00000000 -0.05509602 0.31819236 0.00000000 17 0.00000000 0.00000000 -0.31819236 -0.05509602 0.00000000 18 -1.00927791 7.21427298 0.00000000 0.00000000 -0.47805229 16 17 18 1 0.00000000 0.00000000 -4.40805049 2 0.00000000 0.00000000 8.17815991 3 0.00000000 0.00000000 -0.45621600 4 -1.06710405 0.06774706 0.00000000 5 0.06774706 1.06710405 0.00000000 6 0.00000000 0.00000000 -2.16579959 7 0.77748942 -0.04936034 0.00000000 8 -0.04936034 -0.77748942 0.00000000 9 0.00000000 0.00000000 2.22020592 10 0.00000000 0.00000000 4.40805049 11 0.00000000 0.00000000 -8.17815991 12 0.00000000 0.00000000 0.45621600 13 1.06710405 -0.06774706 0.00000000 14 -0.06774706 -1.06710405 0.00000000 15 0.00000000 0.00000000 -2.16579959 16 -0.77748942 0.04936034 0.00000000 17 0.04936034 0.77748942 0.00000000 18 0.00000000 0.00000000 2.22020592 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.48632010 2 -0.04187730 3 -0.01161293 4 0.06536217 5 0.10096125 6 0.10096125 7 0.24954754 8 0.29898136 9 0.29898136 10 0.38237550 11 0.46830360 12 0.90899628 13 1.20727882 14 1.20727882 15 1.65210982 16 1.82723966 17 1.82723966 18 3.20837497 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9876800066 au GIC Ensemble energy: -0.8917439651 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1836646900 au Kinetic energy state 2: 0.4521981729 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7070331665 au Potential energy state 2: -1.3729463963 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3665116481 au Hartree energy state 2: 0.4580101302 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6168651375 au Exchange energy state 2: -0.1008154762 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0820717504 au Correlation energy state 2: -0.0434199617 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0306210021 au c ensemble derivative state 1: -0.0015322234 au xc ensemble derivative state 1: 0.0290887787 au x ensemble derivative state 2: -0.1224840085 au c ensemble derivative state 2: 0.0061288936 au xc ensemble derivative state 2: -0.1163551148 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1124192234 au Individual energy state 2: -0.0090429316 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1033762919 au x energy contribution : 0.5160496613 au c energy contribution : 0.0386517888 au xc energy contribution : 0.5547014501 au x ensemble derivative : -0.1531050106 au c ensemble derivative : 0.0076611170 au xc ensemble derivative : -0.1454438936 au ------------------------------------------------- Excitation energy 1 -> 2: 30.0243982032 eV x energy contribution : 14.0424265386 eV c energy contribution : 1.0517687448 eV xc energy contribution : 15.0941952834 eV x ensemble derivative : -4.1661995444 eV c ensemble derivative : 0.2084696126 eV xc ensemble derivative : -3.9577299318 eV ------------------------------------------------- Total CPU time for GOC-RKS = 7.565 seconds