Journal ArticleDOI
Multireference coupled cluster method for electronic structure of molecules
Nevin Oliphant,Ludwik Adamowicz +1 more
TLDR
In this paper, the authors present a systematic derivation of the multireference coupled cluster theory based on the single reference formalism, which is essential for the correct theoretical determination of dissociation energies as well as other molecular properties.Abstract:
In this review we present a systematic derivation of the multireference coupled cluster theory based on the single reference formalism. The coupled cluster theories have recently emerged as one of the major method development activities in the electronic structure theory of atoms and molecules. Due to its size-extensive nature, using the coupled cluster method the total electronic energy of the system can be determined with the same relative accuracy as the total electronic energies of the fragments which the system separates into in the process of chemical decomposition. This feature is essential for the correct theoretical determination of dissociation energies as well as other molecular properties. One of the most difficult challenges in advancing the coupled cluster theory has been the development of the multireference coupled cluster methodology, i.e. generating a scheme which allows the reference function to incorporate more than one Slater determinant. Such development would enable a very ...read more
Citations
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NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations
Marat Valiev,Eric J. Bylaska,Niranjan Govind,Karol Kowalski,T.P. Straatsma,H. J. J. van Dam,Dunyou Wang,Jarek Nieplocha,Edoardo Aprà,Theresa L. Windus,W. A. de Jong +10 more
TL;DR: An overview of NWChem is provided focusing primarily on the core theoretical modules provided by the code and their parallel performance, as well as Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures.
Journal ArticleDOI
Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches
TL;DR: The recently proposed renormalized (R) and completely renormalization (CR) coupled-cluster (CC) methods of the CCSD[T] and C CSD(T) types have been implemented using recursively generated intermediates and fast matrix multiplication routines.
Journal Article
A critical assessment of coupled cluster method in quantum chemistry
Josef Paldus,Xiangzhu Li +1 more
Journal ArticleDOI
Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches
TL;DR: The main principle of all MMCC methods is that of the non-iterative energy corrections which, when added to the ground and excited-state energies obtained in the standard CC calculations, such as CCSD or EOMCCSD, recover the exact, full configuration interaction (CI) energies as mentioned in this paper.
Journal ArticleDOI
State-selective multireference coupled-cluster theory employing the single-reference formalism : implementation and application to the h8 model system
Piotr Piecuch,Ludwik Adamowicz +1 more
TL;DR: The results of the pilot calculations for the minimum basis set (MBS) model composed of eight hydrogen atoms in various geometrical arrangements are presented in this paper, and the resulting wave functions are analyzed by examining some selected cluster components.
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
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Journal ArticleDOI
Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules
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BookDOI
Methods of Electronic Structure Theory
TL;DR: In this paper, the authors present a method for determining configuration interaction wave functions for the Electronic States of Atoms and Molecules: the Vector Method, which is a general computer program for ab initio calculations.
Journal ArticleDOI
Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem
Journal ArticleDOI
The full CCSDT model for molecular electronic structure
Jozef Noga,Rodney J. Bartlett +1 more
TL;DR: In this article, the full coupled-cluster model (CCSDT) single, double, and triple excitation method defined by the wave function exp(T1+T2+T3)