Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals

Literature Information

Publication Date 2014-01-07
DOI 10.1039/C3CP53301H
Impact Factor 3.676
Authors

Peter A. Limacher, Paul W. Ayers, Paul A. Johnson, Stijn De Baerdemacker, Dimitri Van Neck, Patrick Bultinck


View Original

Abstract

A new multireference perturbation approach has been developed for the recently proposed AP1roG scheme, a computationally facile parametrization of an antisymmetric product of nonorthogonal geminals. This perturbation theory of second-order closely follows the biorthogonal treatment from multiconfiguration perturbation theory as introduced by Surján et al., but makes use of the additional feature of AP1roG that the expansion coefficients within the space of closed-shell determinants are essentially correct already, which further increases the predictive power of the method. Building upon the ability of AP1roG to model static correlation, the perturbation correction accounts for dynamical electron correlation, leading to absolute energies close to full configuration interaction results. Potential surfaces for multiple bond dissociation in H2O and N2 are predicted with high accuracy up to bond breaking. The computational cost of the method is the same as that of conventional single-reference MP2.

Related Literature

SERS detection of polycyclic aromatic hydrocarbons using a bare gold nanoparticles coupled film system

Kai Hu, Da-Wei Li, Yi-Tao Long

2016-04-26 Paper

DOI: 10.1039/C6AN00319B

The synthesis and bioimaging of a biocompatible hydrogen sulfide fluorescent probe with high sensitivity and selectivity

Ruqiao Zhou, Guiling Cui, Qingrong Qi, Wencai Huang, Li Yang

2020-01-18 Paper

DOI: 10.1039/C9AN02323B

Fabrication of magnetic trimetallic metal–organic frameworks for the rapid removal of tetracycline from water

Rui Xiao, Hassan Idris Abdu, Liping Wei, Tieying Wang, Shuhui Huo, Jing Chen

2020-01-25 Paper

DOI: 10.1039/C9AN02481F

A nanoplasmonic probe as a triple channel colorimetric sensor array for protein discrimination

Jinpeng Mao, Yuexiang Lu, Ning Chang, Jiaoe Yang, Jiacheng Yang, Sichun Zhang, Yueying Liu

2016-05-18 Communication

DOI: 10.1039/C6AN00302H

An efficient core–shell fluorescent silica nanoprobe for ratiometric fluorescence detection of pH in living cells

Jingni Fu, Changqin Ding, Anwei Zhu

2016-05-31 Paper

DOI: 10.1039/C6AN00981F

An array of individually addressable micro-needles for mapping pH distributions

Claudio Zuliani, Fu Siong Ng, Andrea Alenda, Amir Eftekhar, Nicholas S. Peters, Christofer Toumazou

2016-05-11 Paper

DOI: 10.1039/C6AN00639F

A facile one-step folic acid modified partially oxidized graphene for high sensitivity tumor cell sensing

Wenyu Gao, Zongxu Shen, Hao Wu, Yuehui Ma, Weijun Guan, Songmei Wu, Yu Yu, Kejian Ding

2016-05-27 Paper

DOI: 10.1039/C6AN00778C

Label-free offline versus online activity methods for nucleoside diphosphate kinase b using high performance liquid chromatography

Juliana Maria Lima, Plínio Salmazo Vieira, Arthur Henrique Cavalcante de Oliveira, Carmen Lúcia Cardoso

2016-05-27 Paper

DOI: 10.1039/C6AN00655H

You might also like

Compound Q&A

What precautions should be taken when handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2)?

When handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2), it is importan...

16712-20-2Lithium chloride hyd...
Compound Q&A

Is 4-(4H-1,2,4-Triazol-4-yl)piperidine (CAS: 690261-92-8) safe?

4-(4H-1,2,4-Triazol-4-yl)piperidine is generally considered safe for use in phar...

690261-92-84-(4H-1,2,4-Triazol-...
Compound Q&A

How should waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) be handled?

Waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) should be collecte...

16733-85-01,3-Thiazole-2-carbo...
Compound Q&A

What regulatory guidelines apply to 5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3)?

5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3) is subject to regulat...

934175-58-35-(Difluoromethyl)-2...
Compound Q&A

How is Methyl 3-acetamido-2-thiophenecarboxylate (CAS: 22288-79-5) typically synthesized?

Methyl 3-acetamido-2-thiophenecarboxylate can be synthesized by the reaction of ...

22288-79-5Methyl 3-acetamido-2...
Compound Q&A

What is 4-Isoquinolinecarbonitrile (CAS: 34846-65-6)?

4-Isoquinolinecarbonitrile is a chemical compound with the CAS number 34846-65-6...

34846-65-64-Isoquinolinecarbon...
Compound Q&A

How should Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) be stored?

Store Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) in a cool, dry p...

877309-59-6Methyl 1H-1,2,3-tria...
Compound Q&A

What regulatory guidelines apply to 6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8)?

6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8) is subject to the...

1160791-13-86-Bromo[1,3]thiazolo...
Compound Q&A

Is (2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) safe?

(2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) ...

23651-95-8(2S,3S)-2-Ammonio-3-...
Compound Q&A

What are the physical and chemical properties of 7-bromo-3-methyl-3,4-dihydroquinazolin-4-one (CAS: 1293987-84-4)?

7-Bromo-3-methyl-3,4-dihydroquinazolin-4-one is a solid with a crystalline form....

1293987-84-47-bromo-3-methyl-3,4...

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.