Excitation Energies of Canonical Nucleobases Computed by Multiconfigurational Perturbation Theories

Photochemistry and Photobiology
Christian WiebelerAntonio Carlos Borin

Abstract

In this computational work, we assessed the performance of ab initio multireference (MR) methods for the calculation of vertical excitation energies of five nucleobases: adenine, guanine, cytosine, thymine and uracil. In total, we have studied 38 singlet and 30 triplet excited states. Where possible we used the multireference configuration interaction (MRCI) method as a reference for various flavors of multireference perturbation theory to second order. In particular, we have benchmarked CASPT2, NEVPT2 and XMCQDPT2. For CASPT2, we have analyzed the single-state, multistate (MS) and extended MS variants. In addition, we have assessed the effect of the ionization potential electron affinity (IPEA) shift. For NEVPT2, we have used the partially and the strongly contracted variants. Further, we have tested the commonly used RI-CC2, RI-ADC2 and EOM-CCSD methods. Generally, we observe the following trends for singlet excited states: NEVPT2 is the closest MR method to MRCISD+Q, closely followed by CASPT2 with the default IPEA shift. The same trend is observed for triplet states, although NEVPT2 and CASPT2-IPEA are getting closer. Interestingly, the n, π* singlet excited states were described more accurately than π, π* excited states, w...Continue Reading

References

Jul 13, 2002·Journal of Computational Chemistry·Henryk A WitekKimihiko Hirao
Apr 15, 2004·Chemical Reviews·Carlos E Crespo-HernándezBern Kohler
May 18, 2004·Vision Research·Bhavin R Sheth, Shinsuke Shimojo
Jul 23, 2004·The Journal of Chemical Physics·Remco W A HavenithKenneth Ruud
Aug 31, 2004·The Journal of Chemical Physics·Celestino AngeliRenzo Cimiraglia
May 30, 2006·The Journal of Chemical Physics·Takeshi Yanai, Garnet Kin-Lic Chan
Feb 15, 2008·The Journal of Physical Chemistry. a·Ajitha DevarajanMark R Hoffmann
Apr 10, 2008·The Journal of Chemical Physics·Marko SchreiberWalter Thiel
Jul 25, 2009·The Journal of Chemical Physics·Francesco AquilanteBjörn Olof Roos
Sep 26, 2009·The Journal of Chemical Physics·Mikaël KepenekianBoris Le Guennic
Jan 26, 2011·The Journal of Chemical Physics·Giovanni Li ManniLaura Gagliardi
Jan 10, 2012·Chemical Reviews·Dmitry I LyakhRodney J Bartlett
Nov 23, 2013·Topics in Current Chemistry·Angelo GiussaniManuela Merchán
Sep 23, 2014·Topics in Current Chemistry·Marvin PollumCarlos E Crespo-Hernández
Oct 3, 2014·Topics in Current Chemistry·Sebastian MaiLeticia González
Nov 15, 2014·Journal of Molecular Modeling·Dániel Kánnár, Péter G Szalay
Nov 1, 2012·The Journal of Physical Chemistry Letters·Martin RichterLeticia González
Nov 13, 2015·Journal of Computational Chemistry·Francesco AquilanteRoland Lindh
Nov 18, 2015·Journal of Chemical Theory and Computation·Javier Segarra-MartíFrancesco Aquilante
Aug 13, 2013·Journal of Chemical Theory and Computation·Giovanni Li ManniLaura Gagliardi
Aug 13, 2013·Journal of Chemical Theory and Computation·Igor SchapiroFrank Neese
Sep 9, 2014·Journal of Chemical Theory and Computation·Giovanni Li ManniLaura Gagliardi
Sep 9, 2014·Journal of Chemical Theory and Computation·Dániel Kánnár, Péter G Szalay
Jul 13, 2010·Journal of Chemical Theory and Computation·Remedios González-LuqueLuis Serrano-Andrés
Dec 17, 2015·The Journal of Physical Chemistry. a·Mickaël HubertErik Donovan Hedegård
Dec 24, 2015·Journal of Computational Chemistry·Sergi VelaVincent Robert
Jun 9, 2016·Journal of Chemical Theory and Computation·Dongxia MaLaura Gagliardi
Aug 9, 2016·The Journal of Chemical Physics·Kantharuban SivalingamFrank Neese
Jun 3, 2017·Chemical Science·J Patrick ZobelLeticia González

❮ Previous
Next ❯

Citations

Mar 1, 2018·Annual Review of Physical Chemistry·Juan J Nogueira, Leticia González
Jan 31, 2019·Physical Chemistry Chemical Physics : PCCP·Javier Segarra-MartíMichael J Bearpark
Feb 14, 2019·Physical Chemistry Chemical Physics : PCCP·Jennifer A NobleValérie Blanchet
Jul 1, 2020·Physical Chemistry Chemical Physics : PCCP·Vishal K JaiswalIvan Rivalta
Jul 15, 2021·The Journal of Physical Chemistry Letters·Mikołaj J JanickiRafał Szabla
Apr 4, 2018·The Journal of Physical Chemistry. a·Mark A Fennimore, Spiridoula Matsika

❮ 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.

© 2022 Meta ULC. All rights reserved