Journal ArticleDOI
Applications of open-shell coupled cluster theory using an eigenvalue-independent partitioning technique: Approximate inclusion of triples in IP calculations
TLDR
In this article, the eigenvalue-independent partitioning (EIP) approach for the calculation of open-shell coupled cluster (CC) energy differences was used to compute the ionization potentials of HF and H 2 O using basis sets with and without polarization functions.About:
This article is published in Chemical Physics Letters.The article was published on 1989-10-20. It has received 74 citations till now. The article focuses on the topics: Coupled cluster & Ground state.read more
Citations
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Explicitly intruder-free valence-universal multireference coupled cluster theory as applied to ionization spectroscopy.
TL;DR: Calculating the principal and satellite IPs of HF and HCl molecules using various basis sets via EIP-MRCC method with full inclusion of triples with results seem quite encouraging in comparison with the experimental values.
Journal ArticleDOI
Fock-space coupled-cluster method
TL;DR: In this article, a generalization of the single-reference coupled-cluster method, employing the algebraic properties of the fermionic Fock space, is presented, which is capable of providing not only the ground-state energy of an N-electron system, but also an important fraction of system's excitation spectrum, including ionization potentials, electron affinities, and excitation energies corresponding to singlet and triplet states.
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The effect of sequence on the ionization of guanine in DNA
TL;DR: This work investigates the sequence dependence of the VIEs of guanine in B-DNA and uses the equation of motion coupled cluster method for the estimation of ionization potential with single and double excitations and density functional theory with dispersion corrected ωB97x-D for the estimate of Vies.
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Electronic structure and spectroscopy of oxyallyl: a theoretical study.
TL;DR: Calculated calculations lend strong support to the assignment of the photoelectron spectrum of the OXA anion reported in Ichino et al. (2009) and present calculations of the photodetachment spectrum and compare it with experimental data.
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Calculation of dynamical correlation effects by quasidegenerate perturbation theory. An application to photoionization spectra
Adriana Lisini,Piero Decleva +1 more
TL;DR: In this article, the Rayleigh-Schrodinger quasidegenerate perturbation theory is applied for the treatment of the dynamical and weak non-dynamical correlation effects within the CI scheme.
References
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Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms
TL;DR: In this paper, the effects of contraction on the energies and one-electron properties of the water and nitrogen molecules were investigated, and the authors obtained principles which can be used to predict optimal contraction schemes for other systems without the necessity of such exhaustive calculations.
Journal ArticleDOI
Gaussian‐Type Functions for Polyatomic Systems. II
Sigeru Huzinaga,Catalina Arnau +1 more
TL;DR: In this article, the use of a linear combination of Gaussian type orbitals (CGTO) instead of an individual Gaussian-type orbital (GTO) as a unit of basis functions for large-scale molecular calculations is discussed.
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Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules
TL;DR: Manybody perturbation theory (MBPT) and coupled-cluster methcoder (CCM) were defined in this paper as a subset of the N-body problem.
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On the connectivity criteria in the open-shell coupled-cluster theory for general model spaces
TL;DR: In this article, the authors study the open-shell coupled-cluster theories and examine the current theoretical status regarding the existence or non-existence of a linked-clusters theorem, ensuring the connectedness of the cluster amplitudes and the effective Hamiltonian.