Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory.
暂无分享,去创建一个
Thomas Fransson | Sonia Coriani | Ove Christiansen | Patrick Norman | O. Christiansen | S. Coriani | P. Norman | T. Fransson
[1] D. L. Gray,et al. The anharmonic force field and equilibrium structure of methane , 1979 .
[2] Chen,et al. K-shell excitation of the water, ammonia, and methane molecules using high-resolution photoabsorption spectroscopy. , 1993, Physical review. A, Atomic, molecular, and optical physics.
[3] Poul Jørgensen,et al. The second-order approximate coupled cluster singles and doubles model CC2 , 1995 .
[4] Ulf Ekström,et al. Relativistic four-component static-exchange approximation for core-excitation processes in molecules , 2006 .
[5] Fumihiko Aiga,et al. Frequency‐dependent hyperpolarizabilities in the Mo/ller–Plesset perturbation theory , 1993 .
[6] Poul Jørgensen,et al. Quasienergy formulation of damped response theory. , 2009, The Journal of chemical physics.
[7] Poul Jørgensen,et al. Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies , 1996 .
[8] Dennis R. Salahub,et al. Dynamic polarizabilities and excitation spectra from a molecular implementation of time‐dependent density‐functional response theory: N2 as a case study , 1996 .
[9] L Jensen,et al. Finite lifetime effects on the polarizability within time-dependent density-functional theory. , 2005, The Journal of chemical physics.
[10] Andreas Görling,et al. Exact exchange kernel for time‐dependent density‐functional theory , 1998 .
[11] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[12] Ulf Ekström,et al. Near-edge x-ray absorption and natural circular dichroism spectra of L-alanine: a theoretical study based on the complex polarization propagator approach. , 2007, The Journal of chemical physics.
[13] D. M. Bishop,et al. ADDITIONAL COMPACT FORMULAS FOR VIBRATIONAL DYNAMIC DIPOLE POLARIZABILITIES AND HYPERPOLARIZABILITIES , 1998 .
[14] Radovan Bast,et al. Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization , 2009 .
[15] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[16] M. F. Guest,et al. The eletronic states of the azines. III, Pyrimidine, studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration calculations , 1990 .
[17] J Schirmer,et al. Intermediate state representation approach to physical properties of electronically excited molecules. , 2004, The Journal of chemical physics.
[18] M. Jungen,et al. Universal Gaussian basis sets for an optimum representation of Rydberg and continuum wavefunctions , 1989 .
[19] J. L. Duncan,et al. The calculation of force constants and normal coordinates—IV XH4 and XH3 molecules , 1964 .
[20] Christof Hättig,et al. CC2 excitation energy calculations on large molecules using the resolution of the identity approximation , 2000 .
[21] So Hirata,et al. Time-dependent density functional theory for radicals: An improved description of excited states with substantial double excitation character , 1999 .
[22] Trygve Helgaker,et al. Nuclear shielding constants by density functional theory with gauge including atomic orbitals , 2000 .
[23] Martin J. Packer,et al. A new implementation of the second‐order polarization propagator approximation (SOPPA): The excitation spectra of benzene and naphthalene , 1996 .
[24] Poul Jørgensen,et al. Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy , 1998 .
[25] J. Olsen,et al. Linear and nonlinear response functions for an exact state and for an MCSCF state , 1985 .
[26] Ove Christiansen,et al. Electronic excitation energies of pyrimidine studied using coupled cluster response theory , 2001 .
[27] Andreas Lindgren,et al. Molecular alignment of ammonia studied by electron-ion-ion coincidence spectroscopy. , 2005, The Journal of chemical physics.
[28] J. Weller,et al. Algebraic-diagrammatic construction propagator approach to molecular response properties , 2006 .
[29] Poul Jørgensen,et al. On the Efficiency of Algorithms for Solving Hartree-Fock and Kohn-Sham Response Equations. , 2011, Journal of chemical theory and computation.
[30] Chengbu Liu,et al. Time-dependent four-component relativistic density functional theory for excitation energies. , 2004, The Journal of chemical physics.
[31] T. Helgaker,et al. Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2 , 2005 .
[32] Thom H. Dunning,et al. Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon , 1995 .
[33] Astrid Jürgensen,et al. Central atom 1s photoabsorption spectra of nitrogen and phosphorus AX3 (A=N, P and X=F, H) molecules , 2001 .
[34] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[35] Hans-Dieter Meyer,et al. A band‐Lanczos method for computing matrix elements of a resolvent , 1989 .
[36] V. Kellö,et al. Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties , 1991 .
[37] Yi Zhang,et al. NEAR-THRESHOLD STRUCTURES IN INNER-SHELL PHOTOABSORPTION PROCESSES OF CH4,NH3, H2O, AND HF , 1998 .
[38] Martin Karplus,et al. PADE APPROXIMANTS TO THE NORMAL DISPERSION EXPANSION OF DYNAMIC POLARIZABILITIES. , 1970 .
[39] Patrick Norman,et al. A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties. , 2011, Physical chemistry chemical physics : PCCP.
[40] R. Ahlrichs,et al. Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory , 1996 .
[41] Ove Christiansen,et al. Cauchy moments and dispersion coefficients using coupled cluster linear response theory , 1997 .
[42] Ulf Ekström,et al. X-ray absorption spectra from the resonant-convergent first-order polarization propagator approach , 2006 .
[43] Hess,et al. Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators. , 1986, Physical review. A, General physics.
[44] H. Monkhorst,et al. Some aspects of the time-dependent coupled-cluster approach to dynamic response functions , 1983 .
[45] D. M. Bishop,et al. Nonlinear response theory with relaxation: the first-order hyperpolarizability. , 2005, The Journal of chemical physics.
[46] Feng Long Gu,et al. Static and dynamic polarizabilities and first hyperpolarizabilities for CH4, CF4, and CCl4 , 1998 .
[47] Ove Christiansen,et al. Response functions in the CC3 iterative triple excitation model , 1995 .
[48] Christof Hättig,et al. Implementation of RI-CC2 triplet excitation energies with an application to trans-azobenzene , 2002 .
[49] William J. Meath,et al. Dipole oscillator strength properties and dispersion energies for acetylene and benzene , 1992 .
[50] Jeppe Olsen,et al. Linear response calculations for large scale multiconfiguration self‐consistent field wave functions , 1988 .
[51] Trond Saue,et al. Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers , 2003 .
[52] Patrik R. Callis,et al. Polarized two‐photon fluorescence excitation studies of pyrimidine , 1981 .
[53] Patrick Norman,et al. Polarization propagator calculations of the polarizability tensor at imaginary frequencies and long-range interactions for the noble gases and n-alkanes , 2003 .
[54] Evert Jan Baerends,et al. A density-functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules , 1995 .
[55] Michael S. Deleuze,et al. Electron Momentum Spectroscopy of pyrimidine at the benchmark ADC(3) level , 2010 .
[56] Ove Christiansen,et al. Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene , 2000 .
[57] Patrick Norman,et al. Linear complex polarization propagator in a four-component Kohn-Sham framework. , 2010, The Journal of chemical physics.
[58] Delano P. Chong,et al. Density functional calculation of K-shell spectra of small molecules , 2005 .
[59] D. M. Bishop,et al. Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations , 2001 .
[60] Paul Wormell,et al. Singlet and triplet valence excited states of pyrimidine , 2003 .
[61] G. Scuseria,et al. An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules , 1998 .
[62] Patrick Norman,et al. Complex polarization propagator method for calculation of dispersion coefficients of extended pi-conjugated systems: the C6 coefficients of polyacenes and C60. , 2005, The Journal of chemical physics.
[63] Wenli Zou,et al. Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel. , 2005, The Journal of chemical physics.
[64] Ove Christiansen,et al. Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method. , 2010, The Journal of chemical physics.
[65] William J. Meath,et al. Dipole spectrum, sums and properties of ground-state methane and their relation to the molar refractivity and dispersion energy constant , 1977 .
[66] Paweł Sałek,et al. Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory. , 2007, The Journal of chemical physics.
[67] J. Hammond,et al. Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory. , 2007, The Journal of chemical physics.
[68] Trygve Helgaker,et al. Recent advances in wave function-based methods of molecular-property calculations. , 2012, Chemical reviews.
[69] Y. Saad,et al. Turbo charging time-dependent density-functional theory with Lanczos chains. , 2006, The Journal of chemical physics.
[70] Henrik Koch,et al. Coupled cluster response functions , 1990 .
[71] H. Casimir,et al. The Influence of Retardation on the London-van der Waals Forces , 1948 .
[72] John D. Watts,et al. Coupled-cluster calculations of the excitation energies of benzene and the azabenzenes , 1997 .
[73] E. Pantos,et al. Absolute vacuum ultraviolet absorption spectra of some gaseous azabenzenes , 1984 .
[74] Jacob Kongsted,et al. Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations. , 2007, The Journal of chemical physics.
[75] I. C. Walker,et al. The electronic states of the azines. II. Pyridine, studied by VUV absorption, near-threshold electron energy loss spectroscopy and ab initio multi-reference configuration interaction calculations , 1990 .
[76] J. Olsen,et al. Solution of the large matrix equations which occur in response theory , 1988 .
[77] O. Christiansen,et al. Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules , 2012 .
[78] Julia E. Rice,et al. The calculation of frequency‐dependent polarizabilities as pseudo‐energy derivatives , 1991 .
[79] Ove Christiansen,et al. A Lanczos-chain driven approach for calculating damped vibrational configuration interaction response functions. , 2010, The Journal of chemical physics.
[80] Hideo Sekino,et al. A linear response, coupled‐cluster theory for excitation energy , 1984 .
[81] Marvin Douglas,et al. Quantum electrodynamical corrections to the fine structure of helium , 1971 .
[82] Patrick Norman,et al. Electronic circular dichroism spectra from the complex polarization propagator. , 2007, The Journal of chemical physics.
[83] Ove Christiansen,et al. Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm. , 2012, The Journal of chemical physics.
[84] E. Davidson. The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices , 1975 .
[85] S. Hoffmann,et al. The electronic states of pyrimidine studied by VUV photoabsorption and electron energy-loss spectroscopy. , 2010, Physical chemistry chemical physics : PCCP.
[86] Bernd A. Hess,et al. Revision of the Douglas-Kroll transformation. , 1989, Physical review. A, General physics.
[87] Poul Jørgensen,et al. Ground and excited state polarizabilities and dipole transition properties of benzene from coupled cluster response theory , 1999 .
[88] Nicholas C. Handy,et al. Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities , 1998 .