Comparison of fully internally and strongly contracted multireference configuration interaction procedures
出版年份 2016 全文链接
标题
Comparison of fully internally and strongly contracted multireference configuration interaction procedures
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 145, Issue 5, Pages 054104
出版商
AIP Publishing
发表日期
2016-08-02
DOI
10.1063/1.4959029
参考文献
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- (2016) Yang Guo et al. JOURNAL OF CHEMICAL PHYSICS
- Internally contracted multireference coupled-cluster theory in a multistate framework
- (2016) Yuri Alexandre Aoto et al. JOURNAL OF CHEMICAL PHYSICS
- iCI: Iterative CI toward full CI
- (2016) Wenjian Liu et al. Journal of Chemical Theory and Computation
- N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene)
- (2016) Sheng Guo et al. Journal of Chemical Theory and Computation
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- (2015) Emmanuel Giner et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory
- (2015) Matthew K. MacLeod et al. JOURNAL OF CHEMICAL PHYSICS
- Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization
- (2015) Masaaki Saitow et al. Journal of Chemical Theory and Computation
- Stochastic Multiconfigurational Self-Consistent Field Theory
- (2015) Robert E. Thomas et al. Journal of Chemical Theory and Computation
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- (2015) Toru Shiozaki et al. Journal of Chemical Theory and Computation
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- (2015) A. Komainda et al. JOURNAL OF MOLECULAR SPECTROSCOPY
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- (2015) George B. Bacskay MOLECULAR PHYSICS
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- (2014) Takeshi Yanai et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
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- (2014) M. A. Gannouni et al. JOURNAL OF CHEMICAL PHYSICS
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- (2014) Yubin Wang et al. JOURNAL OF CHEMICAL PHYSICS
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- (2014) Mariano Spivak et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2013) Wenlan Liu et al. CHEMICAL PHYSICS LETTERS
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- (2013) Jean Paul Malrieu et al. CHEMICAL REVIEWS
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- (2013) Masaaki Saitow et al. JOURNAL OF CHEMICAL PHYSICS
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- (2013) Werner Győrffy et al. JOURNAL OF CHEMICAL PHYSICS
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- (2013) Igor Schapiro et al. Journal of Chemical Theory and Computation
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- (2013) David Robinson JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2013) Toru Shiozaki et al. MOLECULAR PHYSICS
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- (2013) Lawrence B. Harding et al. THEORETICAL CHEMISTRY ACCOUNTS
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- (2012) Matthias Hanauer et al. JOURNAL OF CHEMICAL PHYSICS
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- (2012) Sandeep Sharma et al. JOURNAL OF CHEMICAL PHYSICS
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- (2012) Ke R. Yang et al. Journal of Chemical Theory and Computation
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- (2012) Celestino Angeli et al. MOLECULAR PHYSICS
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- (2012) Alex Domingo et al. THEORETICAL CHEMISTRY ACCOUNTS
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- (2011) Péter G. Szalay et al. CHEMICAL REVIEWS
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- (2011) Katharina Boguslawski et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) Nadia Ben Amor et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) Matthias Hanauer et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) Francesco A. Evangelista et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) Toru Shiozaki et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) Yuki Kurashige et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) Toru Shiozaki et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients
- (2011) Toru Shiozaki et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) K. R. Shamasundar et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) Daniel Roca-Sanjuán et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Molpro: a general-purpose quantum chemistry program package
- (2011) Hans-Joachim Werner et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- The ORCA program system
- (2011) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
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- (2010) Sanghamitra Das et al. JOURNAL OF CHEMICAL PHYSICS
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- (2010) Eric Neuscamman et al. JOURNAL OF CHEMICAL PHYSICS
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- (2010) Frank Neese et al. Journal of Chemical Theory and Computation
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- (2009) Sonia Álvarez-Barcia et al. CHEMICAL PHYSICS LETTERS
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