Approximate solution of coupled cluster equations: application to the coupled cluster doubles method and non-covalent interacting systems
文献情報
Szymon Śmiga
We have developed a simplified coupled cluster (SCC) methodology, using the basic idea of scaled MP2 methods. The scheme has been applied to the coupled cluster double equations and implemented in three different non-iterative variants. This new method (especially the SCCD[3] variant, which utilizes a spin-resolved formalism) has been found to be very efficient and to yield an accurate approximation of the reference CCD results for both total and interaction energies of different atoms and molecules. Furthermore, we demonstrate that the equations determining the scaling coefficients for the SCCD[3] approach can generate non-empirical SCS-MP2 scaling coefficients which are in good agreement with previous theoretical investigations.
おすすめジャーナル

Journal of Saudi Chemical Society

Chemical Communications

Russian Journal of General Chemistry

Russian Chemical Bulletin

Russian Journal of Bioorganic Chemistry

Russian Journal of Coordination Chemistry

Current Opinion in Colloid & Interface Science

Drug Discovery Today

Journal of Peptide Science

Nature Medicine
関連文献
Synthesis and characterization of a benzene-centered, phthalocyanine hexamer
Giovanni Bottari, Tomás Torres
DOI: 10.1039/B411960F
A novel migrative addition reaction of hydrazines to the diketone derivative of C60
Sho-ichi Iwamatsu, Fumiaki Ono
DOI: 10.1039/B302080K
Coordination polymers based on square planar Co(ii) node and linear spacer: solvent-dependent pseudo-polymorphism and an unprecedented interpenetrating structure containing both 2D and 3D topological isomers
Dong Mok Shin, In Su Lee, Young Keun Chung, Myoung Soo Lah
DOI: 10.1039/B210320F
Palladium catalysed cyclisation–carbonylation of enynes to give cyclic γ,δ-unsaturated acids
Varinder K. Aggarwal, Mike Butters, Paul W. Davies
DOI: 10.1039/B300719G
Chemistry of materials under extreme high pressure-high-temperature conditions
DOI: 10.1039/B300963G
A neutral self-assembled coordination cage organized for inclusion of aromatic guests
Amir H. Mahmoudkhani, Adrien P. Côté, George K. H. Shimizu
DOI: 10.1039/B412325E
Crystalline oligopyrene nanowires with multicolored emission
Liangti Qu, Gaoquan Shi
DOI: 10.1039/B412638F
A sequential highly stereoselective hydroboration and Suzuki–Miyaura cross-coupling reaction of fluoroalkylated internal acetylenes: a practical one-pot synthesis of fluoroalkylated trisubstituted alkenes
Tsutomu Konno, Jungha Chae, Tomoo Tanaka, Takashi Ishihara, Hiroki Yamanaka
DOI: 10.1039/B316065C
A two-step field-induced magnetic transition in a novel layered cobalt diphosphonate
Ping Yin, Song Gao, Li-Min Zheng, Zheming Wang, Xin-Quan Xin
DOI: 10.1039/B212674E
Trimethyltriazacyclohexane as bridging ligand for triangular Cu3 units and C–H hydride abstraction into a Cu6 cluster
Randolf D. Köhn, Zhida Pan, Mary F. Mahon, Gabriele Kociok-Köhn
DOI: 10.1039/B302670A
こちらもおすすめ
環戊烷-1,3-二甲酸甲酯はどのように合成されますか?
環戊烷-1,3-二甲酸甲酯は、環戊烷と塩酸によるヒンデンブルク反応を経由して合成されます。この反応では、環戊烷が塩酸と作用し、1,3-ジカルボキシ基が導入されま...
4-メトキシ-1,2,3-スチアゼ-3,5-ジオンとは何ですか?
4-メトキシ-1,2,3-スチアゼ-3,5-ジオンは、CAS番号107843-77-6の化合物で、(E)-ベンジル3-(3,4-ジヒドロキシフェニル) acry...
プロスタグランジンA2について「に適用される法規ガイドラインは何ですか?'
プロスタグランジンA2 (CAS番号: 41691-92-3) は、化学物質の安全管理に関する規制として、GHS (危険物質の国際的ハザード分類・ラベル付けシス...
4-アミノ-1-ナフタレン sulfonic 酸についての物理化学的性質は何ですか?
4-アミノ-1-ナフタレン sulfonic 酸のCAS番号は84-86-6です。この化合物は結晶性で、分子量は212.15 g/molです。アルコールや水など...
N-GlcNAc-生物素を取り扱う際の実験室安全事項は何ですか?
N-GlcNAc-生物素は吸収性があり、皮膚や目への接触を避けることが重要です。PPE(個体保護具)は使用し、ドラフトチャンバーは必要に応じて使用します。漏洩時...
3-アミノメチルフローラノピペリジン-1-カルボニル酸テルブチルエステルとは何ですか?
CAS番号1209781-11-2の3-アミノメチルフローラノピペリジン-1-カルボニル酸テルブチルエステルは、有機化合物の一種で、化学式はC10H17FNO3...
6-溴-1-甲基-1H-ベンゾ[d][1,2,3]三氮唑はどのように合成されますか?
6- bromo-1-methyl-1H-benzotriazoleは、ブロモフリオリンと1-メチル-1H-ベンゾ[d][1,2,3]三氮唑の反応により合成され...
4-硫代尿苷はどのように合成されますか?
4-硫代尿苷は、尿素とD-リボシルヒドロキシアルデヒドを用いてスルホン化反応を経て合成されます。通常は塩酸ヒドロキシチオニルスルホン酸などの触媒を使用し、選択性...
ブレインナトリユリックペプチド32ラットとは何ですか?
ブレインナトリユリックペプチド32ラット(CAS番号: 133448-20-1)は、心臓で作られるホルモンの一つで、心不全の診断や予後評価に使用されます。
1-(3-氮杂啶)-4-羟基哌啶双盐酸盐の物理化学的性質は何ですか?
CAS番号810680-60-5の1-(3-氮杂啶)-4-羟基哌啶双盐酸盐は、白色の結晶性粉末である。分子量は360.84 g/molで、水に溶けやすい。反応活...
掲載誌
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.

![N,N'-1,2-Ethanediylbis[2-(vinylsulfonyl)acetamide] structure N,N'-1,2-Ethanediylbis[2-(vinylsulfonyl)acetamide] structure](https://static.chemtradehub.com/structs/667/66710-66-5-b556.webp)


