Small DW - Search Results

1

Correction to constrained coupled cluster doubles models based on the second coupled cluster central moment.

Small DW, Head-Gordon M. Small DW, et al. J Chem Phys. 2007 Aug 14;127(6):064102. doi: 10.1063/1.2752812. J Chem Phys. 2007. PMID: 17705583

2

Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model.

Small DW, Head-Gordon M. Small DW, et al. J Chem Phys. 2009 Feb 28;130(8):084103. doi: 10.1063/1.3069296. J Chem Phys. 2009. PMID: 19256593

3

Post-modern valence bond theory for strongly correlated electron spins.

Small DW, Head-Gordon M. Small DW, et al. Phys Chem Chem Phys. 2011 Nov 21;13(43):19285-97. doi: 10.1039/c1cp21832h. Epub 2011 Aug 17. Phys Chem Chem Phys. 2011. PMID: 21850301

4

A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking.

Small DW, Head-Gordon M. Small DW, et al. J Chem Phys. 2012 Sep 21;137(11):114103. doi: 10.1063/1.4751485. J Chem Phys. 2012. PMID: 22998245

5

Restricted Hartree Fock using complex-valued orbitals: a long-known but neglected tool in electronic structure theory.

Small DW, Sundstrom EJ, Head-Gordon M. Small DW, et al. J Chem Phys. 2015 Jan 14;142(2):024104. doi: 10.1063/1.4905120. J Chem Phys. 2015. PMID: 25591335

6

A simple way to test for collinearity in spin symmetry broken wave functions: general theory and application to generalized Hartree Fock.

Small DW, Sundstrom EJ, Head-Gordon M. Small DW, et al. J Chem Phys. 2015 Mar 7;142(9):094112. doi: 10.1063/1.4913740. J Chem Phys. 2015. PMID: 25747066

7

Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes.

Lee J, Small DW, Epifanovsky E, Head-Gordon M. Lee J, et al. Among authors: small dw. J Chem Theory Comput. 2017 Feb 14;13(2):602-615. doi: 10.1021/acs.jctc.6b01092. Epub 2017 Jan 24. J Chem Theory Comput. 2017. PMID: 28072533

8

Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer.

Small DW, Head-Gordon M. Small DW, et al. J Chem Phys. 2017 Jul 14;147(2):024107. doi: 10.1063/1.4991797. J Chem Phys. 2017. PMID: 28711035

9

Independent amplitude approximations in coupled cluster valence bond theory: Incorporation of 3-electron-pair correlation and application to spin frustration in the low-lying excited states of a ferredoxin-type tetrametallic iron-sulfur cluster.

Small DW, Head-Gordon M. Small DW, et al. J Chem Phys. 2018 Oct 14;149(14):144103. doi: 10.1063/1.5046318. J Chem Phys. 2018. PMID: 30316269

10

Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex and single molecular magnet.

Lee J, Small DW, Head-Gordon M. Lee J, et al. Among authors: small dw. J Chem Phys. 2018 Dec 28;149(24):244121. doi: 10.1063/1.5052667. J Chem Phys. 2018. PMID: 30599726

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