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
Applications of core-valence extensive multi-reference coupled cluster theory and core-extensive coupled cluster-based linear response theory
TL;DR: In this article, single reference coupled cluster based linear response theory (CCLRT) and valence universal multi-reference coupled cluster (VU-MRCC) theory for direct difference energy calculations have been presented.
Book ChapterDOI
Potential Energy Curves for the Low-Lying Electronic States of KLi with Fock Space Coupled Cluster Method
TL;DR: In this paper, a multireference coupled cluster theory formulated in the (2,0) sector of the Fock space is used for the first-principle calculations with all electrons correlated.
Journal ArticleDOI
Potential energy curves of Li+2 from all-electron EA-EOM-CCSD calculations
TL;DR: In this paper, the potential energy curves (PECs) of the Li+2 cation adopting the doubly ionised Li2 +2 structure as the reference system were calculated.
Journal ArticleDOI
Optimized partitioning in PT: Application for the equation of motion describing ionization processes
TL;DR: In computing ionization potentials via perturbative solution of the equation of motion for the ionization operator, the technique of "partitioning optimization" is applied for the calculation of correlation energy.
Journal ArticleDOI
Coupled cluster calculations in the (0,2) and (2,0) sectors of the Fock space for the lowest electronic states of the O2 molecule
Marta Olszówka,Monika Musiał +1 more
TL;DR: In this paper, the Fock space (FS) multireference coupled cluster (CC) method in the (0,2) and (2,0) sectors has been applied to study the ground and excited states of the oxygen molecule O2.
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.