A companion perturbation theory for state-specific multireference coupled cluster methods

Literature Information

Publication Date 2009-04-07
DOI 10.1039/B822910D
Impact Factor 3.676
Authors

Francesco A. Evangelista, Andrew C. Simmonett, Henry F. Schaefer III, Debashis Mukherjee, Wesley D. Allen


View Original

Abstract

A partitioning scheme is applied to the state-specific Mukherjee multireference coupled cluster method to derive a companion perturbation theory (Mk-MRPT2). A production-level implementation of Mk-MRPT2 is reported. The effectiveness of the Mk-MRPT2 method is demonstrated by application to the classic F2 dissociation problem and the lowest-lying electronic states of meta-benzyne, including computations with up to 766 atomic orbitals. We show that Mk-MRPT2 theory is particularly useful in multireference focal point extrapolations to determine ab initio limits.

Related Literature

Nitrile oxide cycloadditions in supercritical carbon dioxide

Connie K. Y. Lee, Andrew B. Holmes, Bushra Al-Duri, Gary A. Leeke, Regina C. D. Santos, Jonathan P. K. Seville

2004-10-05 Communication

DOI: 10.1039/B411561A

Artificial muscle: movement and position control

T. F. Otero, M. T. Cortes

2003-12-16 Communication

DOI: 10.1039/B313132G

CeZSM-5—a designer's catalyst for selective synthesis of octahydroacridine

A. Ratnamala, V. Durga Kumari, M. Subrahmanyam, N. Archana

2004-10-07 Communication

DOI: 10.1039/B409413A

From group 13–group 13 donor–acceptor bonds to triple-decker cations

2004-10-13 Feature Article

DOI: 10.1039/B409497M

Metallaborane reaction chemistry. A facile and reversible dioxygen capture by a B-frame-supported bimetallic: structure of [(PMe2Ph)4(O2)Pt2B10H10]

Jonathan Bould, Yvonne M. McInnes, Michael J. Carr, John D. Kennedy

2004-09-23 Communication

DOI: 10.1039/B406974A

A simulation of key aspects of a primary process in natural photosynthesis by a Langmuir–Blodgett film assembly

Masaru Sakomura, Kazuyoshi Ueda, Masamichi Fujihira

2004-09-29 Communication

DOI: 10.1039/B410262B

Biomimetic synthesis of the pyrrolobenzoxazine core of paeciloxazine

Dirk Schwaebisch, Kirill Tchabanenko, Robert M. Adlington, Andrew M. Cowley, Jack E. Baldwin

2004-10-25 Communication

DOI: 10.1039/B412300J

Synthesis of methanesulfonyl chloride (MSC) from methane and sulfuryl chloride

Sudip Mukhopadhyay, Mark Zerella, Alexis T. Bell, R. Vijay Srinivas, Gary S. Smith

2004-01-27 Communication

DOI: 10.1039/B314160H

You might also like

Compound Q&A

What industries use 4-(4-tert-Butylphenyl)-1H-pyrazol-3-amine (CAS: 1015845-73-4)?

4-(4-tert-Butylphenyl)-1H-pyrazol-3-amine finds applications in various industri...

1015845-73-44-(4-tert-Butylpheny...
Compound Q&A

What industries use H3TATAB (CAS: 63557-10-8)?

H3TATAB is used in the pharmaceutical industry for the synthesis of certain orga...

63557-10-8H3TATAB
Compound Q&A

What are the main uses of 1-Ethyl-3-fluorobenzene (CAS: 696-39-9)?

1-Ethyl-3-fluorobenzene (CAS: 696-39-9) is primarily used as a precursor in the ...

696-39-91-Ethyl-3-fluorobenz...
Compound Q&A

What are the main uses of 1-(tert-Butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CAS: 851484-94-1)?

1-(tert-Butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is prim...

851484-94-11-(tert-Butoxycarbon...
Compound Q&A

What are the physical and chemical properties of 1-Cyclobutyl-4-piperidinone (CAS: 359880-05-0)?

1-Cyclobutyl-4-piperidinone (CAS: 359880-05-0) is a colorless or white crystalli...

359880-05-01-Cyclobutyl-4-piper...
Compound Q&A

What is Pyridine-2,6-dicarboxylic acid mono-tert-butyl ester (CAS: 575433-76-0)?

Pyridine-2,6-dicarboxylic acid mono-tert-butyl ester (CAS: 575433-76-0) is a che...

575433-76-0Pyridine-2,6-dicarbo...
Compound Q&A

What is the market or research trend for 2,3-Difluorophenylalanine (CAS: 236754-62-4)?

The market for 2,3-Difluorophenylalanine (CAS: 236754-62-4) is growing with incr...

236754-62-42,3-Difluorophenylal...
Compound Q&A

How is (2-Hydroxy-1-naphthyl)boronic acid (CAS: 898257-48-2) typically synthesized?

(2-Hydroxy-1-naphthyl)boronic acid can be synthesized through the reduction of 2...

898257-48-2(2-Hydroxy-1-naphthy...
1315351-28-0tert-Butyl (5-bromo-...
Compound Q&A

Are there alternatives to 5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-D-glucopyranoside (CAS: 19833-12-6) in synthesis?

While 5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-D-gluc...

19833-12-65,7-Dihydroxy-4-oxo-...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.