Coupled-cluster theory in a projected atomic orbital basis

The Journal of Chemical Physics
Ove ChristiansenJeppe Olsen

Abstract

We present a biorthogonal formulation of coupled-cluster (CC) theory using a redundant projected atomic orbital (PAO) basis. The biorthogonal formulation provides simple equations, where the projectors involved in the definition of the PAO basis are absorbed in the integrals. Explicit expressions for the coupled-cluster singles and doubles equations are derived in the PAO basis. The PAO CC equations can be written in a form identical to the standard molecular orbital CC equations, only with integrals that are related to the atomic orbital integrals through different transformation matrices. The dependence of cluster amplitudes, integrals, and correlation energy contributions on the distance between the participating atomic centers and on the number of involved atomic centers is illustrated in numerical case studies. It is also discussed how the present reformulation of the CC equations opens new possibilities for reducing the number of involved parameters and thereby the computational cost.

References

Jul 21, 2004·The Journal of Chemical Physics·Nicholas J Russ, T Daniel Crawford
Jan 7, 2005·The Journal of Chemical Physics·N Flocke, Rodney J Bartlett

❮ Previous
Next ❯

Citations

Sep 26, 2009·The Journal of Chemical Physics·Wei LiShuhua Li
Jun 7, 2011·The Journal of Chemical Physics·Andreas Hesselmann
Oct 2, 2009·The Journal of Chemical Physics·Marcin ZiółkowskiJeppe Olsen
May 24, 2011·The Journal of Chemical Physics·Branislav JansíkPoul Jørgensen
Aug 28, 2007·The Journal of Chemical Physics·Ville WeijoJeppe Olsen
Feb 22, 2013·The Journal of Chemical Physics·David S HollmanHenry F Schaefer
Feb 9, 2016·Chemical Reviews·Ida-Marie Høyvik, Poul Jørgensen
Aug 1, 2016·The Journal of Chemical Physics·Rolf H Myhre, Henrik Koch
Mar 5, 2016·The Journal of Chemical Physics·Oinam Romesh Meitei, Andreas Heßelmann
Apr 5, 2013·Journal of Computational Chemistry·Ida-Marie HøyvikPoul Jørgensen
Oct 24, 2012·Physical Chemistry Chemical Physics : PCCP·Kasper KristensenJacek Jakowski
Apr 17, 2017·The Journal of Chemical Physics·Ida-Marie HøyvikHenrik Koch
Feb 9, 2021·Journal of Chemical Theory and Computation·Bruno SenjeanLucas Visscher
Oct 10, 2006·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Wei LiuChia-Chung Sun
Jan 12, 2010·Journal of Chemical Theory and Computation·Mikkel B HansenOve Christiansen
Dec 19, 2020·Journal of Chemical Theory and Computation·Tommaso Giovannini, Henrik Koch
Nov 18, 2015·Journal of Chemical Theory and Computation·Patrick Ettenhuber, Poul Jørgensen
Jun 14, 2011·Journal of Chemical Theory and Computation·Kasper KristensenPoul Jørgensen

❮ Previous
Next ❯

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.