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

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

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

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