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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Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: noncovalent ionized dimers.
Piotr A. Pieniazek,Stephen A. Arnstein,Stephen E. Bradforth,Anna I. Krylov,C. David Sherrill +4 more
TL;DR: It is found that EOM-IP-CCSD is capable of describing accurately both the charge-localized and charge-delocalized systems, yielding accurate charge distributions and energies.
Journal ArticleDOI
Electronic structure of the water dimer cation.
TL;DR: It is found that proton transfer induces significant changes in the electronic spectrum, thus suggesting that time-resolved electronic femtosecond spectroscopy is an effective strategy to monitor the dynamics following ionization.
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Molecular applications of the intermediate Hamiltonian Fock-space coupled-cluster method for calculation of excitation energies.
TL;DR: The intermediate Hamiltonian Fock-space coupled-cluster method with singles and doubles is applied to calculate vertical excitation energies (EEs) for some molecular systems, permitting a comparison of the calculated vertical EEs with the experimental data.
Journal ArticleDOI
Multireference Fock-space coupled-cluster and equation-of-motion coupled-cluster theories: The detailed interconnections
Monika Musiał,Rodney J. Bartlett +1 more
TL;DR: The multireference Fock-space coupled-cluster equations constructed via the effective Hamiltonian approach are reduced to those obtained through a partitioning technique for the matrix diagonalization, which allows finding a better route to solve the FS-CC equations for the (1,1) sector by the direct diagonalization of the properly constructed matrix.
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Fock space multireference coupled cluster method with full inclusion of connected triples for excitation energies
Monika Musiał,Rodney J. Bartlett +1 more
TL;DR: The initial Fock space multireference coupled cluster method with the full inclusion of single, double, and triple excitations (FS-CCSDT) for the (1,1) sector is reported and pilot applications for calculating excitation energies for the N(2) molecule and the Ne atom are presented.
References
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Journal ArticleDOI
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.
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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.