研究者詳細 - 齋藤　雅明

論文 - 齋藤　雅明

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Quasi-degenerate extension of local N-electron valence state perturbation theory with pair-natural orbital method based on localized virtual molecular orbitals

Manami Hayashi, Masaaki Saitow, Kazuma Uemura, Takeshi Yanai

Chemarxiv 2024年2月

担当区分：責任著者記述言語：英語

Chemical phenomena involving near-degenerate electronic states, such as conical intersections or avoided crossing, can be properly described using quasi-degenerate perturbation theory (QDPT). This study proposed a highly scalable quasi-degenerate second-order N-electron valence state perturbation theory (QD-NEVPT2) using the local pair-natural orbital (PNO) method. Our recent study showed an efficient implementation of the PNO-based state-specific (SS) NEVPT2 method using orthonormal localized virtual molecular orbitals (LVMOs) as an intermediate local basis. This study derived the state-coupling (or off-diagonal) terms to imple- ment QD-NEVPT2 in an alternative manner to enhance efficiency based on the internally contracted basis (ICB) and PNO overlap matrices between different references. To facilitate further acceleration, a local resolution-of-the-identity (RI) three-index integral generation algorithm was developed using LMOs and LVMOs. Although the NEVPT2 theory is considered to be less susceptible to the intruder-state problem (ISP), this study revealed that it can easily suffer from ISP when calculating high-lying excited states. We ameliorated this instability using the imaginary level shift (LS) technique. The PNO-QD-NEVPT2 calculations were performed on small organic molecules for the 30 lowest-lying states, as well as photoisomerization involving the conical intersection of 1,1- dimethyldibenzo[b,f] silepin with a cis-stilbene skeleton. These calculations revealed that the PNO-QD-NEVPT2 method yielded negligible errors compared to the canonical QD-NEVPT2 results. Furthermore, we tested its applicability to a large photoisomeriza- tion system using the green fluorescent protein model and the 10-state calculation of the large transition metal complex, showcasing that off-diagonal elements can be evaluated at a relatively low cost.

Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals 招待有り査読有り

Kazuma Uemura, Masaaki Saitow, Takaki Ishimaru, Takeshi Yanai

Chemarxiv 2023年1月

A local pair-natural orbital-based complete-active space perturbation theory using orthogonal localized virtual molecular orbitals 査読有り

Masaaki Saitow, Kazuma Uemura, Takeshi Yanai

The Journal of Chemical Physics 157 巻 ( 8 ) 頁： 084101 2022年8月

Thermally Stable Array of Discrete C60s on a Two-Dimensional Crystalline Adlayer of Macrocycles both in Vacuo and under Ambient Pressure 査読有り

Shin-ichiro Kawano, Masato Nakaya, Masaaki Saitow, Atsuki Ishiguro, Takeshi Yanai, Jun Onoe, and Kentaro Tanaka

Journal of American Chemical Society 2022年3月

Multireference Perturbation Theory Combined with PCM and RISM Solvation Models: A Benchmark Study for Chemical Energetics 査読有り

Masaaki Saitow, Keisuke Hori, Ayaka Yoshikawa, Ryosuke Y. Shimizu, Daisuke Yokogawa, Takeshi Yanai

Journal of Physical Chemistry A 125 巻 ( 37 ) 頁： 8324 - 8336 2021年9月

57Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory 査読有り国際共著

Dipayan Datta, Masaaki Saitow, Barbara Sandhöfer, Frank Neese

The Journal of Chemical Physics 153 巻 ( 20 ) 頁： 204101 2020年11月

A multireference coupled-electron pair approximation combined with complete-active space perturbation theory in local pair-natural orbital framework 査読有り

Masaaki Saitow, Takeshi Yanai

The Journal of chemical physics 152 巻 ( 11 ) 頁： 114111 2020年3月

Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD (T0/T)] 査読有り国際共著

Yang Guo, Christoph Riplinger, Dimitrios G Liakos, Ute Becker, Masaaki Saitow, Frank Neese

The Journal of chemical physics 2020年1月

Accurate Ionization Potentials, Electron Affinities and Electronegativities of Single-Walled Carbon Nanotubes by State-of-the-Art Local Coupled-Cluster Theory 査読有り国際共著

Masaaki Saitow, Achintya K Dutta, Frank Neese

Bulletin of the Chemical Society of Japan 92 巻 ( 1 ) 頁： 170 - 174 2019年11月

A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states 査読有り国際共著

Achintya Kumar Dutta, Masaaki Saitow, Baptiste Demoulin, Frank Neese, Róbert Izsák

The Journal of chemical physics 150 巻 ( 16 ) 頁： 164123 2019年4月

Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework 査読有り国際共著

Ahmet Altun, Masaaki Saitow, Frank Neese, Giovanni Bistoni

Journal of chemical theory and computation 15 巻 ( 3 ) 頁： 1616 - 1632 2019年1月

Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method 査読有り国際共著

Jakub Lang, Jiří Brabec, Masaaki Saitow, Jiří Pittner, Frank Neese, Ondřej Demel

Physical Chemistry Chemical Physics 21 巻 ( 9 ) 頁： 5022 - 5038 2019年

Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory 査読有り国際共著

Masaaki Saitow, Frank Neese

The Journal of chemical physics 149 巻 ( 3 ) 頁： 034104 2018年7月

A near-linear scaling equation of motion coupled cluster method for ionized states 査読有り国際共著

Achintya Kumar Dutta, Masaaki Saitow, Christoph Riplinger, Frank Neese, Róbert Izsák

The Journal of chemical physics 148 巻 ( 24 ) 頁： 244101 2018年6月

Domain-based Local Pair Natural Orbital version of Mukherjee's state specific coupled cluster method 査読有り

J. Brabec, J. Lang, M. Saitow, J. Pittner, F. Neese, and O. Demel

J. Chem. Theory Comput. Article 14 巻頁： 1370 2018年

A new near-linear scaling, effi- cient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory 査読有り国際共著

M. Saitow, U. Becker, C. Riplinger, E. F. Valeev, and F. Neese

J. Chem. Phys. 146 巻頁： 164105 2017年

Multistate complete-active-space second-order perturbation theory based on density matrix renormalization group reference states 査読有り

T. Yanai, M. Saitow, X.-G. Xiong, J. Chalupský, Y. Kurashige, S. Guo, and S. Sharma

J. Chem. Theory Comput. 13 巻頁： 4829 2017年

Influence of the choice of projection manifolds in the CASPT2 implementation 査読有り

T. Yanai, Y. Kurashige, M. Saitow, J. Chalupský, R. Lindh, and P.-Å. Malmqvist

Mol. Phys. 115 巻頁： 2077 2017年

Psi4 1.1: An Open-Source Electronic Structure Program Empha- sizing Automation, Advanced Libraries, and Interoperability 査読有り

R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Ho- henstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, Jérôme F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford and C. D. Sherrill

J. Chem. Theory Comput 13 巻頁： 3185 2017年

Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework 査読有り

W. B. Schneider, G. Bistoni, M. Sparta, M. Saitow, C. Riplinger, A. A. Auer, and F. Neese

J. Chem. Theory Comput. 12 巻頁： 4778 2016年

Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

T. Yanai, Y. Kurashige, W. Mizukami, J. Chalupský, T. N. Lan, and M. Saitow

Int. J. Quantum Chem. 115 巻頁： 283 2015年

Fully Internally Contracted Multireference Configu- ration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization 査読有り

M. Saitow, Y. Kurashige, and T. Yanai

J. Chem. Theory Comput. 11 巻頁： 5120 2015年

Improved description of the orbital relaxation effect by practical use of the self-energy 査読有り

M. Saitow, T. Ida, and Y. Mochizuki

Int. J. Quantum Chem. 114 巻頁： 577 2014年

Radical O-O coupling reaction in diferrate- mediated water oxidation studied using multireference wave function theory 査読有り

Y. Kurashige, M. Saitow, J. Chalupský, T. Yanai

Phys. Chem. Chem. Phys. 16 巻頁： 11988 2014年

Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function 査読有り

M. Saitow, Y. Kurashige, and T. Yanai

J. Chem. Phys. 139 巻頁： 044118 2013年

Excited state calculation for free-base and metalloporphyrins with the partially renormalized polarization propagator approach 査読有り

M. Saitow, and Y. Mochizuki

Chem. Phys. Lett. 525 巻頁： 144 2012年

Spin-adaptation of open-shell electron propagator theory 査読有り

M. Saitow, T. Ida, and M. Mizuno

Chem. Phys. Lett. 486 巻頁： 171 2010年

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