Journal ArticleDOI
Predictive electronic and vibrational many-body methods for molecules and macromolecules
So Hirata,Kiyoshi Yagi +1 more
Reads0
Chats0
TLDR
In this article, a computer-aided approach to developing converging many-body methods for electrons and its application to a novel class of complex electron-correlation methods, an effort to reduce the errors arising from the expansion bases of electronic wave functions, an extension of mathematical techniques established in electronic manybody methods to anharmonic molecular vibrations and vibrationally averaged quantities, and two approaches to extending these systematic electronic and vibrational methods to large molecules and solids.About:
This article is published in Chemical Physics Letters.The article was published on 2008-10-23. It has received 35 citations till now.read more
Citations
More filters
Journal ArticleDOI
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
TL;DR: This perspective sketches the recent developments in the research group toward the development of a robust and user-friendly virtual spectrometer rooted in second-order vibrational perturbation theory (VPT2) and usable also by non-specialists essentially as a black-box procedure.
Journal ArticleDOI
Toward anharmonic computations of vibrational spectra for large molecular systems
Vincenzo Barone,Malgorzata Biczysko,Julien Bloino,Monika Borkowska-Panek,Ivan Carnimeo,Paweł T. Panek +5 more
TL;DR: In this article, the procedure for the simulation of vibrational spectra of large molecular systems beyond the harmonic approximation is discussed, and the quality of system-specific reduced dimensional anharmonic approaches is first validated by comparison with computations taking into account all modes simultaneously for anisole and glycine.
Journal ArticleDOI
Ab initio molecular crystal structures, spectra, and phase diagrams.
TL;DR: Approaches of these methods performed in this Account are discussed as compelling illustrations of their unprecedented power in addressing some of the outstanding problems of solid-state chemistry, high-pressure chemistry, or geochemistry.
Journal ArticleDOI
Automatic derivation and evaluation of vibrational coupled cluster theory equations.
Peter Seidler,Ove Christiansen +1 more
TL;DR: A scheme for automatic derivation and evaluation of the expressions occurring in vibrational coupled cluster theory is introduced, based on a Baker-Campbell-Hausdorff expansion of the similarity transformed Hamiltonian.
Journal ArticleDOI
Optimized coordinates in vibrational coupled cluster calculations
TL;DR: In this paper, an embarrassingly parallel algorithm for variational optimization of coordinates for VSCF is implemented and the resulting coordinates and potentials are introduced into a VCC program.
References
More filters
Journal ArticleDOI
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
Journal ArticleDOI
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
Book
AB INITIO Molecular Orbital Theory
TL;DR: In this paper, the use of theoretical models as an alternative to experiment in making accurate predictions of chemical phenomena is discussed, and the formulation of theoretical molecular orbital models starting from quantum mechanics is discussed.
Journal ArticleDOI
A fifth-order perturbation comparison of electron correlation theories
TL;DR: In this paper, a new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupledcluster models.
Journal ArticleDOI
New method for calculating the one-particle green's function with application to the electron-gas problem
TL;DR: In this paper, a set of self-consistent equations for the one-electron Green's function have been derived, which correspond to an expansion in a screened potential rather than the bare Coulomb potential.