Extrapolating potential energy surfaces by scaling electron correlation: isomerization of bicyclobutane to butadiene

The Journal of Chemical Physics
Jesse J Lutz, Piotr Piecuch

Abstract

The recently proposed potential energy surface (PES) extrapolation scheme, which predicts smooth molecular PESs corresponding to larger basis sets from the relatively inexpensive calculations using smaller basis sets by scaling electron correlation energies [A. J. C. Varandas and P. Piecuch, Chem. Phys. Lett. 430, 448 (2006)], is applied to the PESs associated with the conrotatory and disrotatory isomerization pathways of bicyclo[1.1.0]butane to buta-1,3-diene. The relevant electronic structure calculations are performed using the completely renormalized coupled-cluster method with singly and doubly excited clusters and a noniterative treatment of connected triply excited clusters, termed CR-CC(2,3), which is known to provide a highly accurate description of chemical reaction profiles involving biradical transition states and intermediates. A comparison with the explicit CR-CC(2,3) calculations using the large correlation-consistent basis set of the cc-pVQZ quality shows that the cc-pVQZ PESs obtained by the extrapolation from the smaller basis set calculations employing the cc-pVDZ and cc-pVTZ basis sets are practically identical, to within fractions of a millihartree, to the true cc-pVQZ PESs. It is also demonstrated that one...Continue Reading

References

Mar 12, 2004·Annual Review of Physical Chemistry·M W Schmidt, M S Gordon
Dec 27, 2005·The Journal of Chemical Physics·Piotr Piecuch, Marta Włoch
Feb 3, 2006·The Journal of Physical Chemistry. a·Christopher J CramerLaura Gagliardi
Mar 17, 2006·The Journal of Physical Chemistry. a·S CoussanM Musiał
Oct 6, 2006·The Journal of Physical Chemistry. a·Christopher J CramerLaura Gagliardi
Feb 6, 1970·Science·R Hoffmann, R B Woodward
Nov 13, 2007·The Journal of Chemical Physics·Yingbin GePiotr Piecuch
Mar 18, 2008·The Journal of Physical Chemistry. a·Christopher J CramerLaura Gagliardi

❮ Previous
Next ❯

Citations

Feb 18, 2014·The Journal of Chemical Physics·Ann Melnichuk, Rodney J Bartlett
Jul 6, 2014·Chemistry : a European Journal·Daiki MotomatsuTakeaki Iwamoto
Apr 3, 2015·Journal of Computational Chemistry·Masaki OkoshiHiromi Nakai
Sep 10, 2010·The Journal of Organic Chemistry·David M Lemal
Dec 3, 2010·The Journal of Physical Chemistry. a·Raphael Berner, Arne Lüchow

❮ Previous
Next ❯

Software Mentioned

CR
MOLPRO
CC
GAMESS

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.