ExLibris header image
SFX Logo
Title: Towards a pair natural orbital coupled cluster method for excited states
Source:

Journal of Chemical Physics [0021-9606] Achintya Kumar Dutta, Frank Neese and Róbert Izsák yr:2016


Collapse list of basic services Basic
Full text
Full text available via AIP Journals (American Institute of Physics)
GO
Document delivery
Request document via Library/Bibliothek GO
Users interested in this article also expressed an interest in the following:
1. Riplinger, C. "An efficient and near linear scaling pair natural orbital based local coupled cluster method." The Journal of chemical physics 138.3 (2013): 34106-34106. Link to Full Text for this item Link to SFX for this item
2. Riplinger, C. "Natural triple excitations in local coupled cluster calculations with pair natural orbitals." The Journal of chemical physics 139.13 (2013): 134101-134101. Link to Full Text for this item Link to SFX for this item
3. Pulay, P. "Reply to the comments on `Efficient calculation of canonical MP2 energies' by A. Köhn and C. Hättig." Chemical Physics Letters 358.3-4 (2002): 354-356. Link to Full Text for this item Link to SFX for this item
4. Weigend, F. "Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr." The Journal of chemical physics 119.24 (2003): 12753-12762. Link to Full Text for this item Link to SFX for this item
5. Werner, H. "An efficient local coupled cluster method for accurate thermochemistry of large systems." The Journal of chemical physics 135.14 (2011): 144116-. Link to Full Text for this item Link to SFX for this item
6. Cramer, P J. "Theoretical models on the Cu2O2 torture track: Mechanistic implications for oxytyrosinase and small-molecule analogues." The journal of physical chemistry. A 110.5 (2006): 1991-2004. Link to Full Text for this item Link to SFX for this item
7. Kang, R. "How Accurate Can a Local Coupled Cluster Approach Be in Computing the Activation Energies of Late-Transition-Metal-Catalyzed Reactions with Au, Pt, and Ir?" Journal of chemical theory and computation 8.9 (2012): 3119-3127. Link to Full Text for this item Link to SFX for this item
8. Mazur, G. "EFFICIENT ENERGY AND ELECTROSTATIC PROPERTIES CALCULATIONS AT THE MP2 THEORY LEVEL: A CASE STUDY OF DENSITY MATRIX-BASED COMPUTATIONAL QUANTUM CHEMISTRY." Computing and informatics 31.3 (2012): 665-673. Link to SFX for this item
9. Shamasundar, Gerald R. "A new internally contracted multi-reference configuration interaction method." The Journal of chemical physics 135.5 (2011): 54101-54101. Link to Full Text for this item Link to SFX for this item
10. Kallay, M. "A general-order local coupled-cluster method based on the cluster-in-molecule approach." The Journal of chemical physics 135.10 (2011): 104111-104128. Link to Full Text for this item Link to SFX for this item
11. Ben Amor, N. "Direct selected multireference configuration interaction calculations for large systems using localized orbitals." The Journal of chemical physics 135.1 (2011): 14101-. Link to Full Text for this item Link to SFX for this item
12. Ditchfield, R. "Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules." The Journal of chemical physics 54.2 (1971): 724-728. Link to Full Text for this item Link to SFX for this item
13. Neese, F. "Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis." The Journal of chemical physics 131.6 (2009): 64103-64117. Link to Full Text for this item Link to SFX for this item
14. Li, S. "An efficient implementation of the "cluster-in-molecule" approach for local electron correlation calculations." The Journal of chemical physics 125.7 (2006): 74109-74109. Link to Full Text for this item Link to SFX for this item
15. May, K. "Contracted all-electron Gaussian basis sets for atoms Rb to Xe." Physical chemistry chemical physics 2.5 (2000): 943-945. Link to Full Text for this item Link to SFX for this item
16. Weigend, F. "Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy." Physical chemistry chemical physics 7.18 (2005): 3297-3305. Link to Full Text for this item Link to SFX for this item
17. Cramer, Christopher J. "Theoretical characterization of end-on and side-on peroxide coordination in ligated Cu2O2 models." The journal of physical chemistry. A 110.40 (2006): 11557-11568. Link to Full Text for this item Link to SFX for this item
18. Mirica, Liviu M M. "Structure and spectroscopy of copper-dioxygen complexes." Chemical reviews 104.2 (2004): 1013-1045. Link to Full Text for this item Link to SFX for this item
19. Mitic, N. "Spectroscopic and electronic structure studies of intermediate X in ribonucleotide reductase R2 and two variants: A description of the Fe-IV-Oxo bond in the Fe-III-O-Fe-IV dimer." Journal of the American Chemical Society 129.29 (2007): 9049-9065. Link to Full Text for this item Link to SFX for this item
20. Lacherez, R. "Trauma, post-migration living difficulties, and social support as predictors of psychological adjustment in resettled Sudanese refugees." Australian and New Zealand journal of psychiatry 40.2 (2006): 179-87. Link to SFX for this item
View More...
View Less...
Select All Clear All

Expand list of advanced services Advanced