Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals
Literature Information
Peter A. Limacher, Paul W. Ayers, Paul A. Johnson, Stijn De Baerdemacker, Dimitri Van Neck, Patrick Bultinck
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
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
DOI: 10.1039/C9AN02323B
Enzymatically catalytic signal tracing by a glucose oxidase and ferrocene dually functionalized nanoporous gold nanoprobe for ultrasensitive electrochemical measurement of a tumor biomarker
Hui Cheng, Lingling Xu, Haili Zhang, Guosong Lai
DOI: 10.1039/C6AN00651E
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
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
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
DOI: 10.1039/C6AN00981F
Fluorescence turn-off-on for highly selective detection of serum l-cysteine based on AuNCs-AuNPs ensembles
Zhiwei Li
DOI: 10.1039/C9AN02495F
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
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
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
DOI: 10.1039/C6AN00655H
You might also like
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...
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...
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...
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...
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 ...
What is 4-Isoquinolinecarbonitrile (CAS: 34846-65-6)?
4-Isoquinolinecarbonitrile is a chemical compound with the CAS number 34846-65-6...
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...
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...
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) ...
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....
Source Journal
Physical Chemistry Chemical Physics

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.












![6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde structure 6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde structure](https://static.chemtradehub.com/structs/564/564-94-3-e746.webp)

