Adiabatic time-dependent density functional methods for excited state properties
暂无分享,去创建一个
[1] Benjamin T. Miller,et al. A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation , 1999 .
[2] Marco Häser,et al. Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283-290) , 1995 .
[3] J. Pople,et al. Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions , 1980 .
[4] Benny G. Johnson,et al. The performance of a family of density functional methods , 1993 .
[5] Trygve Helgaker,et al. Configuration-interaction energy derivatives in a fully variational formulation , 1989 .
[6] J. Gauss,et al. A coupled cluster study of the 1 1A1g and 1 1B2u states of benzene , 1998 .
[7] K. Burke,et al. Rationale for mixing exact exchange with density functional approximations , 1996 .
[8] A. Bandrauk,et al. Structure and dynamics of electronic excited states , 1999 .
[9] Aage E. Hansen,et al. Optical activity of monoolefins: RPA calculations and extraction of the mechanisms in Kirkwood's theory. Application to (-)-trans-cyclooctene and 3(3R)-3-methylcyclopentene , 1985 .
[10] M. Head‐Gordon,et al. Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: theory and application to benzo[a]pyrene and chalcone , 1999 .
[11] P. Dirac. Quantum Mechanics of Many-Electron Systems , 1929 .
[12] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[13] Wang,et al. Accurate and simple analytic representation of the electron-gas correlation energy. , 1992, Physical review. B, Condensed matter.
[14] Andreas Görling,et al. Density-functional theory beyond the Hohenberg-Kohn theorem , 1999 .
[15] Horst Weiss,et al. A direct algorithm for self‐consistent‐field linear response theory and application to C60: Excitation energies, oscillator strengths, and frequency‐dependent polarizabilities , 1993 .
[16] M. Parrinello,et al. Molecular dynamics in low-spin excited states , 1998 .
[17] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[18] William E. Cooke,et al. High Resolution Spectroscopy , 1982 .
[19] G. Herzberg,et al. Molecular Spectra and Molecular Structure , 1992 .
[20] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[21] J. V. Ortiz. One‐electron density matrices and energy gradients in the random phase approximation , 1994 .
[22] A. Schäfer,et al. Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr , 1994 .
[23] N. Handy,et al. Study of excited states of furan and pyrrole by time-dependent density functional theory , 2002 .
[24] S. Langhoff,et al. Theoretical studies of the low-lying states of ScO, ScS, VO, and VS , 1986 .
[25] Michael J. Frisch,et al. Toward a systematic molecular orbital theory for excited states , 1992 .
[26] Nicholas C. Handy,et al. Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities , 1998 .
[27] E. Pantos,et al. Absolute vacuum ultraviolet absorption spectra of some gaseous azabenzenes , 1984 .
[28] Roger D. Amos,et al. Geometric derivatives of excitation energies using SCF and DFT , 1999 .
[29] Josef Paldus,et al. Stability Conditions for the Solutions of the Hartree—Fock Equations for Atomic and Molecular Systems. Application to the Pi‐Electron Model of Cyclic Polyenes , 1967 .
[30] A. Becke,et al. Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.
[31] N. Rösch,et al. Density- and density-matrix-based coupled Kohn–Sham methods for dynamic polarizabilities and excitation energies of molecules , 1999 .
[32] Parr,et al. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.
[33] Marco Häser,et al. CALCULATION OF EXCITATION ENERGIES WITHIN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY USING AUXILIARY BASIS SET EXPANSIONS , 1997 .
[34] R. Fausto,et al. Recent experimental and computational advances in molecular spectroscopy , 1993 .
[35] Martin Klessinger,et al. Excited states and photochemistry of organic molecules , 1995 .
[36] John F. Stanton,et al. A comparison of single reference methods for characterizing stationary points of excited state potential energy surfaces , 1995 .
[37] Hans W. Horn,et al. Fully optimized contracted Gaussian basis sets for atoms Li to Kr , 1992 .
[38] E. Davidson,et al. Vertical excitation energy to the lowest 1.pi..pi.* state of acrolein , 1979 .
[39] J. Perdew,et al. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.
[40] S. H. Vosko,et al. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .
[41] Á. Nagy,et al. Variational Density-Functional Theory for an Individual Excited State , 1999 .
[42] Poul Jørgensen,et al. Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy , 1998 .
[43] R. Ahlrichs,et al. Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory , 1996 .
[44] A. Becke. A New Mixing of Hartree-Fock and Local Density-Functional Theories , 1993 .
[45] A. Dalgarno,et al. A perturbation calculation of properties of the helium iso-electronic sequence , 1958, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.
[46] Filipp Furche,et al. On the density matrix based approach to time-dependent density functional response theory , 2001 .
[47] Michael J. Frisch,et al. Achieving linear scaling in exchange-correlation density functional quadratures , 1996 .
[48] D. Ramsay,et al. Rotational analyses of bands of the system of cis-glyoxal , 1993 .
[49] David Dolphin,et al. Porphyrins XVII. Vapor absorption spectra and redox reactions: Tetraphenylporphins and porphin , 1971 .
[50] Dennis R. Salahub,et al. Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold , 1998 .
[51] M. Drabbels,et al. Determination of electric dipole moments and transition probabilities of low‐lying singlet states of CO , 1993 .
[52] Oliveira,et al. Density-functional theory for ensembles of fractionally occupied states. II. Application to the He atom. , 1988, Physical review. A, General physics.
[53] G. Scuseria,et al. An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules , 1998 .
[54] J. C. Slater. A Simplification of the Hartree-Fock Method , 1951 .
[55] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[56] R. Ahlrichs,et al. STABILITY ANALYSIS FOR SOLUTIONS OF THE CLOSED SHELL KOHN-SHAM EQUATION , 1996 .
[57] R. Ahlrichs,et al. Efficient molecular numerical integration schemes , 1995 .
[58] J. G. Snijders,et al. Implementation of time-dependent density functional response equations , 1999 .
[59] Carole Van Caillie,et al. Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals , 2000 .
[60] Henry F. Schaefer,et al. On the evaluation of analytic energy derivatives for correlated wave functions , 1984 .
[61] H. Foley,et al. Nuclear Quadrupole Coupling in the Li 2 Molecule , 1953 .
[62] Hans W. Horn,et al. ELECTRONIC STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS: THE PROGRAM SYSTEM TURBOMOLE , 1989 .
[63] A. Zunger,et al. Self-interaction correction to density-functional approximations for many-electron systems , 1981 .
[64] W. Domcke,et al. Ab initio potential-energy functions for excited state intramolecular proton transfer: a comparative study of o-hydroxybenzaldehyde, salicylic acid and 7-hydroxy-1-indanone , 1999 .
[65] Vincenzo Barone,et al. Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model , 1999 .
[66] D. Clouthier,et al. The Spectroscopy of Formaldehyde and Thioformaldehyde , 1983 .
[67] D. Clouthier,et al. A pyrolysis jet spectroscopic study of the rotationally resolved electronic spectrum of dichlorocarbene , 1991 .
[68] A. D. McLACHLAN,et al. Time-Dependent Hartree—Fock Theory for Molecules , 1964 .