State-specific multireference perturbation theory with improved virtual orbitals: taming the ground state of F2 , Be2, and N2

Journal of Computational Chemistry
Sudip ChattopadhyayUttam Sinha Mahapatra

Abstract

Adaptation of improved virtual orbitals (IVOs) in state-specific multireference perturbation theory using Møller-Plesset multipartitioning of the Hamiltonian (IVO-SSMRPT) is examined in which the IVO-complete active space configuration interaction (CASCI) is used as an inexpensive alternative to the more involved CAS-self-consistent field (CASSCF) orbitals. Unlike the CASSCF approach, IVO-CASCI does not bear tedious and costly iterations beyond those in the initial SCF calculation. The IVO-SSMRPT is intruder-free, and explicitly size-extensive. In the present preliminary study, the IVO-SSMRPT method which relies on a small reference space is applied to study potential energy surfaces (PES) of the ground state of challenging, multiconfigurational F2 , Be2 , and N2 molecules. These systems provide a serious challenge to any ab initio methodology due to the presence of an intricate interplay of nondynamical and dynamical correlations to the entire PES. The quality of the computed PES has been judged by extracting spectroscopic parameters and vibrational levels. The reported results illustrate that the IVO-SSMRPT method has a potential to yield accuracies as good as the CASSCF-SSMRPT one with reduced computational labor. Even with ...Continue Reading

References

Jul 18, 2003·Journal of Computational Chemistry·H Bernhard Schlegel
Sep 28, 2004·The Journal of Chemical Physics·Garnet Kin-Lic ChanJürgen Gauss
Mar 3, 2005·The Journal of Chemical Physics·Jamie M RintelmanMark S Gordon
Apr 26, 2005·The Journal of Chemical Physics·Rajat K ChaudhuriPéter R Surján
Oct 19, 2005·The Journal of Chemical Physics·Tomoko KinoshitaRodney J Bartlett
Dec 27, 2005·The Journal of Chemical Physics·Piotr Piecuch, Marta Włoch
Jun 10, 2006·Physical Chemistry Chemical Physics : PCCP·Zahra AziziValera Veryazov
Jul 11, 2006·The Journal of Chemical Physics·Celestino AngeliJean-Paul Malrieu
Sep 1, 2006·The Journal of Chemical Physics·Jacek Koput, Kirk A Peterson
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
Aug 31, 2007·The Journal of Physical Chemistry. a·David Robinson, Joseph J W McDouall
Oct 16, 2007·The Journal of Chemical Physics·W A Al-SaidiHenry Krakauer
Nov 13, 2007·The Journal of Chemical Physics·Yingbin GePiotr Piecuch
Nov 21, 2007·The Journal of Physical Chemistry. a·Konrad PatkowskiKrzysztof Szalewicz
Dec 7, 2007·The Journal of Chemical Physics·L BytautasK Ruedenberg
Mar 26, 2008·The Journal of Chemical Physics·Wirawan PurwantoShiwei Zhang
Apr 17, 2008·The Journal of Chemical Physics·Dominika Zgid, Marcel Nooijen
Apr 17, 2008·The Journal of Chemical Physics·Debashree GhoshGarnet Kin-Lic Chan
Jun 7, 2008·Physical Chemistry Chemical Physics : PCCP·Garnet Kin-Lic Chan
Jul 16, 2008·The Journal of Chemical Physics·Uttam Sinha MahapatraRajat K Chaudhuri
Aug 14, 2008·The Journal of Chemical Physics·Xiangzhu Li, Josef Paldus
Dec 19, 2008·The Journal of Physical Chemistry. B·Aaron M VirshupTodd J Martínez
Jan 7, 2009·The Journal of Chemical Physics·Sudip ChattopadhyayUttam Sinha Mahapatra
Jan 15, 2009·The Journal of Chemical Physics·Uttam Sinha MahapatraRajat K Chaudhuri
Mar 28, 2009·Physical Chemistry Chemical Physics : PCCP·Vladimir V IvanovLudwik Adamowicz
Apr 30, 2009·The Journal of Physical Chemistry. a·Sudip ChattopadhyayRajat K Chaudhuri
May 23, 2009·Science·Jeremy M MerrittMichael C Heaven
Jun 6, 2009·Physical Chemistry Chemical Physics : PCCP·Francesco A EvangelistaWesley D Allen
Jun 25, 2009·The Journal of Chemical Physics·Benjamin MintzAngela K Wilson
Dec 2, 2009·The Journal of Chemical Physics·Mark R HoffmannPéter R Surján
Dec 8, 2009·Science·Konrad PatkowskiKrzysztof Szalewicz
Feb 16, 2010·The Journal of Physical Chemistry. a·Uttam Sinha MahapatraRajat K Chaudhuri
Feb 23, 2010·The Journal of Chemical Physics·Francesco A EvangelistaHenry F Schaefer

❮ Previous
Next ❯

Citations

Oct 27, 2016·The Journal of Chemical Physics·Anirban GhoshSudip Chattopadhyay
Aug 15, 2017·Physical Chemistry Chemical Physics : PCCP·Suvonil Sinha RaySudip Chattopadhyay
Dec 1, 2017·Physical Chemistry Chemical Physics : PCCP·J Ackermann, H Hogreve
Apr 1, 2019·The Journal of Chemical Physics·Jiang Yi, Feiwu Chen
Mar 1, 2016·Chemical Science·Samuel O OdohLaura Gagliardi
Nov 24, 2018·The Journal of Chemical Physics·Hong-Zhou YeTroy Van Voorhis
Feb 10, 2017·The Journal of Chemical Physics·Kyle J MascaritoloMichael C Heaven
Aug 12, 2017·The Journal of Chemical Physics·Apostolos Kalemos
Mar 10, 2021·The Journal of Chemical Physics·Benjamin G LevineYinan Shu
Feb 23, 2019·The Journal of Physical Chemistry. a·Sudip Chattopadhyay
Jul 23, 2020·Journal of Chemical Theory and Computation·Dayou Zhang, Donald G Truhlar

❮ 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.