****************************************** * 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 0.85000000 2 0.15000000 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 0.000737 seconds 1 2 3 6 9 10 11 12 15 Computed ERIs in 0.015969 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 | 4.4156984680 | -0.8304936423 | -0.0932088863 | 0.100648 | 2.000009 | | 2 | -0.9972242340 | -0.4512160265 | -0.0733113836 | 0.099708 | 2.000000 | | 3 | -1.0182130953 | -0.4848366695 | -0.0758199163 | 0.053237 | 2.000001 | | 4 | -1.0264969608 | -0.5233340614 | -0.0785943208 | 0.000407 | 2.000001 | | 5 | -1.0264971994 | -0.5234608326 | -0.0786074421 | 0.000168 | 2.000001 | | 6 | -1.0264972683 | -0.5233399258 | -0.0785982740 | 0.000008 | 2.000001 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.2719026186 au Kinetic energy: 1.0447415432 au Potential energy: -3.3166441618 au ------------------------------------------------- Two-electron energy: 0.5311196360 au Coulomb energy: 1.1330578358 au Exchange energy: -0.5233399258 au Correlation energy: -0.0785982740 au ------------------------------------------------- Electronic energy: -1.7407829826 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0264972683 au ------------------------------------------------- KS HOMO energy: -12.541535 eV KS LUMO energy: -0.894342 eV KS HOMO-LUMO gap: 11.647193 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.72728351 0.29705481 -0.21115414 0.41153295 0.00000000 2 0.14742306 -0.05582410 -0.22089757 6.23643789 0.00000000 3 0.00839187 2.92989095 0.63225699 -4.42167707 0.00000000 4 0.00000000 0.00000000 0.00000000 0.00000000 0.02642909 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00334589 6 0.02241731 -0.02524635 -0.01475493 -0.05267832 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 0.50061646 8 0.00000000 0.00000000 0.00000000 0.00000000 0.06337736 9 -0.00932644 -0.19808564 -0.01809232 1.12043852 0.00000000 10 0.72728351 -0.29705481 -0.21115414 -0.41153295 0.00000000 11 0.14742306 0.05582410 -0.22089757 -6.23643789 0.00000000 12 0.00839187 -2.92989095 0.63225699 4.42167707 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 0.02642909 14 0.00000000 0.00000000 0.00000000 0.00000000 0.00334589 15 -0.02241731 -0.02524635 0.01475493 -0.05267832 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.50061646 17 0.00000000 0.00000000 0.00000000 0.00000000 0.06337736 18 0.00932644 -0.19808564 0.01809232 1.12043852 0.00000000 6 7 8 9 10 1 0.00000000 0.37432805 0.00000000 0.00000000 0.56448239 2 0.00000000 -0.89799479 0.00000000 0.00000000 -29.68801834 3 0.00000000 0.46118624 0.00000000 0.00000000 2.98080590 4 -0.00334589 0.00000000 -0.01315489 -0.00118411 0.00000000 5 0.02642909 0.00000000 0.00118411 -0.01315489 0.00000000 6 0.00000000 0.01092968 0.00000000 0.00000000 0.01864045 7 -0.06337736 0.00000000 1.97007449 0.17733189 0.00000000 8 0.50061646 0.00000000 -0.17733189 1.97007449 0.00000000 9 0.00000000 1.20371600 0.00000000 0.00000000 -7.44601421 10 0.00000000 0.37432805 0.00000000 0.00000000 -0.56448239 11 0.00000000 -0.89799479 0.00000000 0.00000000 29.68801834 12 0.00000000 0.46118624 0.00000000 0.00000000 -2.98080590 13 -0.00334589 0.00000000 0.01315489 0.00118411 0.00000000 14 0.02642909 0.00000000 -0.00118411 0.01315489 0.00000000 15 0.00000000 -0.01092968 0.00000000 0.00000000 0.01864045 16 -0.06337736 0.00000000 -1.97007449 -0.17733189 0.00000000 17 0.50061646 0.00000000 0.17733189 -1.97007449 0.00000000 18 0.00000000 -1.20371600 0.00000000 0.00000000 -7.44601421 11 12 13 14 15 1 -1.34358279 -1.58945982 0.00000000 0.00000000 0.70182219 2 0.62845950 -25.25596255 0.00000000 0.00000000 -0.41795883 3 -0.21184673 0.74649425 0.00000000 0.00000000 0.14695656 4 0.00000000 0.00000000 -0.05665116 0.66676329 0.00000000 5 0.00000000 0.00000000 -0.66676329 -0.05665116 0.00000000 6 -0.01570018 0.44644354 0.00000000 0.00000000 -0.76331929 7 0.00000000 0.00000000 0.02712353 -0.31923392 0.00000000 8 0.00000000 0.00000000 0.31923392 0.02712353 0.00000000 9 0.99791636 -7.14333595 0.00000000 0.00000000 0.47601508 10 -1.34358279 1.58945982 0.00000000 0.00000000 0.70182219 11 0.62845950 25.25596255 0.00000000 0.00000000 -0.41795883 12 -0.21184673 -0.74649425 0.00000000 0.00000000 0.14695656 13 0.00000000 0.00000000 -0.05665116 0.66676329 0.00000000 14 0.00000000 0.00000000 -0.66676329 -0.05665116 0.00000000 15 0.01570018 0.44644354 0.00000000 0.00000000 0.76331929 16 0.00000000 0.00000000 0.02712353 -0.31923392 0.00000000 17 0.00000000 0.00000000 0.31923392 0.02712353 0.00000000 18 -0.99791636 -7.14333595 0.00000000 0.00000000 -0.47601508 16 17 18 1 0.00000000 0.00000000 -4.41319649 2 0.00000000 0.00000000 8.12460664 3 0.00000000 0.00000000 -0.45457690 4 -1.06531996 0.09138838 0.00000000 5 0.09138838 1.06531996 0.00000000 6 0.00000000 0.00000000 -2.16454943 7 0.77305292 -0.06631628 0.00000000 8 -0.06631628 -0.77305292 0.00000000 9 0.00000000 0.00000000 2.20489826 10 0.00000000 0.00000000 4.41319649 11 0.00000000 0.00000000 -8.12460664 12 0.00000000 0.00000000 0.45457690 13 1.06531996 -0.09138838 0.00000000 14 -0.09138838 -1.06531996 0.00000000 15 0.00000000 0.00000000 -2.16454943 16 -0.77305292 0.06631628 0.00000000 17 0.06631628 0.77305292 0.00000000 18 0.00000000 0.00000000 2.20489826 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.46089290 2 -0.03286645 3 -0.00619826 4 0.07400853 5 0.11145527 6 0.11145527 7 0.25988974 8 0.30843787 9 0.30843787 10 0.39289247 11 0.48135968 12 0.92700884 13 1.22941561 14 1.22941561 15 1.67451971 16 1.84776044 17 1.84776044 18 3.23225308 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0264972683 au GIC Ensemble energy: -0.9467004184 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1583469606 au Kinetic energy state 2: 0.4009775110 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6752242068 au Potential energy state 2: -1.2846905732 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3507511267 au Hartree energy state 2: 0.4318111913 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6037464802 au Exchange energy state 2: -0.0677027842 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0852599569 au Correlation energy state 2: -0.0412184088 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0237527585 au c ensemble derivative state 1: -0.0011901352 au xc ensemble derivative state 1: 0.0225626233 au x ensemble derivative state 2: -0.1345989649 au c ensemble derivative state 2: 0.0067440997 au xc ensemble derivative state 2: -0.1278548652 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1182842191 au Individual energy state 2: 0.0256077851 au ------------------------------------------------- Excitation energy 1 -> 2: 1.1438920042 au x energy contribution : 0.5360436960 au c energy contribution : 0.0440415481 au xc energy contribution : 0.5800852441 au x ensemble derivative : -0.1583517234 au c ensemble derivative : 0.0079342349 au xc ensemble derivative : -0.1504174885 au ------------------------------------------------- Excitation energy 1 -> 2: 31.1268868912 eV x energy contribution : 14.5864919362 eV c energy contribution : 1.1984315661 eV xc energy contribution : 15.7849235023 eV x ensemble derivative : -4.3089698728 eV c ensemble derivative : 0.2159015296 eV xc ensemble derivative : -4.0930683433 eV ------------------------------------------------- Total CPU time for GOC-RKS = 7.744 seconds