Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory

The Journal of Chemical Physics
Subrata BanikJirí Pittner

Abstract

As a further development of the previously introduced a posteriori Universal State-Selective (USS) corrections [K. Kowalski, J. Chem. Phys. 134, 194107 (2011); J. Brabec et al., ibid. 136, 124102 (2012)], we suggest an iterative form of the USS correction by means of correcting effective Hamiltonian matrix elements. We also formulate USS corrections via the left Bloch equations. The convergence of the USS corrections with excitation level towards the full configuration interaction (FCI) limit is also investigated. Various forms of the USS and simplified diagonal USS corrections at the singles and doubles and perturbative triple levels are numerically assessed on several model systems and on the ozone and tetramethyleneethane molecules. It is shown that the iterative USS correction can successfully replace the previously developed a posteriori Brillouin-Wigner coupled cluster size-extensivity correction, while it is not sensitive to intruder states and performs well also in other cases when the a posteriori one fails, like, e.g., for the asymmetric vibration mode of ozone.

References

Apr 22, 2006·The Journal of Chemical Physics·Ondrej Demel, Jirí Pittner
Oct 25, 2006·The Journal of Chemical Physics·Francesco A EvangelistaHenry F Schaefer
Jul 21, 2007·The Journal of Chemical Physics·Francesco A EvangelistaHenry F Schaefer
Dec 3, 2008·The Journal of Chemical Physics·Kiran Bhaskaran-NairJirí Pittner
Feb 23, 2010·The Journal of Chemical Physics·Sanghamitra DasMihály Kállay
Feb 23, 2010·The Journal of Chemical Physics·Francesco A EvangelistaHenry F Schaefer
Aug 24, 2010·The Journal of Chemical Physics·Uttam Sinha Mahapatra, Sudip Chattopadhyay
Oct 15, 2010·The Journal of Chemical Physics·Ondřej DemelJiří Pittner
Jun 15, 2011·The Journal of Chemical Physics·Xiangzhu Li, Josef Paldus
Mar 2, 2012·Physical Chemistry Chemical Physics : PCCP·Ondřej DemelJozef Noga
Aug 3, 2012·The Journal of Chemical Physics·Thomas-C Jagau, Jürgen Gauss
Nov 14, 2012·The Journal of Chemical Physics·Jiří BrabecKarol Kowalski
Jun 8, 2013·The Journal of Chemical Physics·Kiran Bhaskaran-Nair, Karol Kowalski
Feb 14, 2012·Journal of Chemical Theory and Computation·Jiří BrabecKarol Kowalski
Aug 10, 2010·Journal of Chemical Theory and Computation·Eric ProchnowJürgen Gauss

❮ Previous
Next ❯

Citations

Jan 26, 2016·Journal of Chemical Theory and Computation·Edoardo Aprà, Karol Kowalski

❮ Previous
Next ❯

Related Concepts

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.