Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals

[1]  Ian M. Mills,et al.  Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations. I , 1968 .

[2]  Peter Pulay,et al.  Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules , 1969 .

[3]  NEW EXPERIMENTAL TESTS OF EXISTING INTERPRETATIONS OF ELECTRONIC TRANSITIONS OF ETHYLENE , 1974 .

[4]  D. Clouthier,et al.  The Spectroscopy of Formaldehyde and Thioformaldehyde , 1983 .

[5]  Henry F. Schaefer,et al.  On the evaluation of analytic energy derivatives for correlated wave functions , 1984 .

[6]  R. Amos,et al.  On the efficient evaluation of analytic energy gradients , 1985 .

[7]  Warren J. Hehre,et al.  AB INITIO Molecular Orbital Theory , 1986 .

[8]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[9]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[10]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[11]  M. Fülscher,et al.  Theoretical study of the electronic spectra of cyclopentadiene, pyrrole, and furan , 1993 .

[12]  John F. Stanton,et al.  Many‐body methods for excited state potential energy surfaces. I. General theory of energy gradients for the equation‐of‐motion coupled‐cluster method , 1993 .

[13]  Ove Christiansen,et al.  Response functions in the CC3 iterative triple excitation model , 1995 .

[14]  P. Bruna,et al.  The Spectroscopy of Formaldehyde: III. Out-of-Plane Potentials and Geometry Optimizations for Singlet States , 1996 .

[15]  R. Ahlrichs,et al.  Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory , 1996 .

[16]  Jorge M. Seminario,et al.  Recent developments and applications of modern density functional theory , 1996 .

[17]  P. Jørgensen,et al.  Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene , 1996 .

[18]  Yit‐Tsong Chen,et al.  On the theoretical investigation of vibronic spectra of ethylene by ab initio calculations of the Franck–Condon factors , 1996 .

[19]  M. Frisch,et al.  A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone , 1998 .

[20]  J. Gauss,et al.  A coupled cluster study of the 1 1A1g and 1 1B2u states of benzene , 1998 .

[21]  G. Scuseria,et al.  An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules , 1998 .

[22]  Rodney J. Bartlett,et al.  Coupled-cluster calculations of the electronic excitation spectrum of free base porphin in a polarized basis , 1998 .

[23]  Nicholas C. Handy,et al.  Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities , 1998 .

[24]  P. Jørgensen,et al.  THE ELECTRONIC SPECTRUM OF FURAN , 1998 .

[25]  Vincenzo Barone,et al.  Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model , 1999 .

[26]  P. Jørgensen,et al.  The electronic spectrum of pyrrole , 1999 .

[27]  Luis Serrano-Andrés,et al.  Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds , 1999 .

[28]  Roger D. Amos,et al.  Geometric derivatives of excitation energies using SCF and DFT , 1999 .

[29]  D. Sundholm.  Density functional theory calculations of the visible spectrum of chlorophyll a , 1999 .

[30]  E. Baerends,et al.  Time-dependent density functional calculations on the electronic absorption spectrum of free base porphin , 1999 .

[31]  So Hirata,et al.  Time-dependent density functional theory for radicals: An improved description of excited states with substantial double excitation character , 1999 .

[32]  V. Barone,et al.  Toward reliable density functional methods without adjustable parameters: The PBE0 model , 1999 .