A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach

The Journal of Chemical Physics
Celestino AngeliRenzo Cimiraglia

Abstract

The n-electron valence state perturbation theory (NEVPT) is reformulated in a quasidegenerate (QD) approach. The new theory allows the treatment of cases where the proximity of the energies causes artifacts in the zero order description. Problems of quasidegeneration are relevant in the dynamics involving regions at avoided crossings (or conical intersections) and in spectroscopy where the energies and oscillator strengths can be strongly influenced by the mixing of states of different nature. Two test cases are analyzed concerning (a) the ionic-neutral avoided crossing in LiF and (b) the valence/Rydberg mixing in the excited states of ethene. The QD-NEVPT2 is shown to be a useful tool for such systems.

References

Jul 23, 2004·The Journal of Chemical Physics·Remco W A HavenithKenneth Ruud

❮ Previous
Next ❯

Citations

Mar 28, 2013·The Journal of Physical Chemistry. a·Rajat K ChaudhuriUttam Sinha Mahapatra
Jun 6, 2009·Physical Chemistry Chemical Physics : PCCP·Francesco A EvangelistaWesley D Allen
Jun 10, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Maria-Angels CarvajalCoen de Graaf
Apr 20, 2005·The Journal of Chemical Physics·Agnes SzabadosPéter R Surján
Oct 15, 2010·The Journal of Chemical Physics·Giovanni GranucciAlberto Zoccante
Jul 8, 2008·The Journal of Chemical Physics·Celestino AngeliRenzo Cimiraglia
May 10, 2008·The Journal of Chemical Physics·Mariachiara PastoreRenzo Cimiraglia
Jul 11, 2006·The Journal of Chemical Physics·Celestino AngeliJean-Paul Malrieu
May 17, 2011·The Journal of Chemical Physics·Celestino Angeli, Mariachiara Pastore
Oct 16, 2012·The Journal of Chemical Physics·Yibo LeiZhenyi Wen
Jul 25, 2009·The Journal of Chemical Physics·Mariachiara PastoreStefano Evangelisti
Jul 2, 2010·The Journal of Chemical Physics·Cristopher CamachoRenzo Cimiraglia
Jan 7, 2009·The Journal of Chemical Physics·Sudip ChattopadhyayUttam Sinha Mahapatra
Feb 12, 2014·The Journal of Chemical Physics·Enrico RoncaFrancesco Tarantelli
Jan 15, 2009·The Journal of Chemical Physics·Uttam Sinha MahapatraRajat K Chaudhuri
Feb 14, 2006·The Journal of Chemical Physics·Celestino AngeliRenzo Cimiraglia
Apr 10, 2008·The Journal of Chemical Physics·Marko SchreiberWalter Thiel
Jan 15, 2016·Journal of Chemical Theory and Computation·Wenjian Liu, Mark R Hoffmann
Dec 18, 2015·Journal of Chemical Theory and Computation·Zhendong Li, Wenjian Liu
Jan 24, 2016·The Journal of Chemical Physics·Sandeep SharmaAli Alavi
Feb 16, 2015·The Journal of Chemical Physics·Shaohong L LiMark S Gordon
Sep 9, 2015·The Journal of Physical Chemistry. a·Russell G McKinlayMartin J Paterson
Mar 10, 2015·The Journal of Chemical Physics·Rémi MauriceNicolas Galland
Jun 9, 2016·Journal of Chemical Theory and Computation·Dongxia MaLaura Gagliardi
Aug 9, 2016·The Journal of Chemical Physics·Kantharuban SivalingamFrank Neese
Oct 27, 2016·The Journal of Chemical Physics·Filipe MenezesHans-Joachim Werner
Jan 18, 2017·Journal of Chemical Theory and Computation·Leon FreitagMarkus Reiher
Jan 7, 2017·Journal of Chemical Theory and Computation·Sandeep SharmaAli Alavi
Apr 14, 2017·Inorganic Chemistry·Bohuslav DrahošZdeněk Trávníček
May 14, 2017·Photochemistry and Photobiology·Christian WiebelerAntonio Carlos Borin
Mar 31, 2017·Chemical Communications : Chem Comm·Tarik J OzumerzifonMatthew P Shores
Apr 10, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Judith Caballero-JiménezMuralee Murugesu
Jun 22, 2017·Journal of Chemical Theory and Computation·Syed Awais RoufJuha Vaara
Nov 9, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Radovan HerchelZdeněk Trávníček

❮ 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.