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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Journal ArticleDOI
Electronic structure of the benzene dimer cation.
TL;DR: The benzene and benzene dimer cations are studied using the equation-of-motion coupled-cluster model with single and double substitutions for ionized systems, suggesting a reassignment of the local excitation peaks in the gas phase experimental spectrum.
Journal ArticleDOI
Multireference Fock space coupled cluster method in the effective and intermediate Hamiltonian formulation for the (2,0) sector
TL;DR: The proposed method, IH-FS-CCSD (2,0), is rigorously size-extensive, easy to code, and numerically very efficient with the results comparable or slightly better than equation-of-motion ones at the CCSDT (T--triples) level.
Journal ArticleDOI
Multi-reference Fock space coupled-cluster method in the intermediate Hamiltonian formulation for potential energy surfaces.
Monika Musiał,Rodney J. Bartlett +1 more
TL;DR: By introducing an efficient factorization strategy, this work obtains a very efficient tool that can be used for computing double ionization potentials but more significantly to describe multi-reference problems in CC theory.
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Potential energy curves via double electron-attachment calculations: dissociation of alkali metal dimers.
TL;DR: The current work generates the potential energy curves for the ground and multiple excited states of the Li2 and Na2 molecules and calculates spectroscopic parameters of the systems studied.
Journal ArticleDOI
Unitary group adapted state-specific multi-reference coupled cluster theory: Formulation and pilot numerical applications
TL;DR: The formulation and the implementation of a spin-free state-specific multi-reference coupled cluster (SSMRCC) theory, realized via the unitary group adapted (UGA) approach, using a multi-exponential type of cluster expansion of the wave-operator Ω.
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.
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.