Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions
作者： Paul R. Horn , Martin Head-Gordon
DOI: 10.1063/1.4930534
关键词:
摘要: … but polarization is non-zero because of the presence of a field. … , and polarization is the response to this multipole field, which, … polarization spaces that are inherent to the molecule such …
scitation.org
harvard.edu
aip.org 
sci-hub.se 参考文章(76)
F. Matthias Bickelhaupt, Evert Jan Baerends, Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry Reviews in Computational Chemistry. ,vol. 15, pp. 1- 86 ,(2007) , 10.1002/9780470125922.CH1
P. Pulay, Improved SCF convergence acceleration Journal of Computational Chemistry. ,vol. 3, pp. 556- 560 ,(1982) , 10.1002/JCC.540030413
Walter J. Stevens, William H. Fink, Frozen fragment reduced variational space analysis of hydrogen bonding interactions. Application to the water dimer Chemical Physics Letters. ,vol. 139, pp. 15- 22 ,(1987) , 10.1016/0009-2614(87)80143-4
Mark S. Gordon, Jonathan M. Mullin, Spencer R. Pruitt, Luke B. Roskop, Lyudmila V. Slipchenko, Jerry A. Boatz, Accurate methods for large molecular systems. Journal of Physical Chemistry B. ,vol. 113, pp. 9646- 9663 ,(2009) , 10.1021/JP811519X
Alston J. Misquitta, Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory Journal of Chemical Theory and Computation. ,vol. 9, pp. 5313- 5326 ,(2013) , 10.1021/CT400704A
Piotr S Żuchowski, Rafał Podeszwa, Robert Moszyński, Bogumił Jeziorski, Krzysztof Szalewicz, None, Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes. Journal of Chemical Physics. ,vol. 129, pp. 084101- 084101 ,(2008) , 10.1063/1.2968556
Kenta Yamada, Nobuaki Koga, Variationally determined electronic states for the theoretical analysis of intramolecular interaction: I. Resonance energy and rotational barrier of the C–N bond in formamide and its analogs Theoretical Chemistry Accounts. ,vol. 131, pp. 1- 17 ,(2012) , 10.1007/S00214-012-1178-Y
Sylvester Ndambuki, Tom Ziegler, An analysis of unsupported triple and quadruple metal–metal bonds between two homonuclear group 6 transition elements based on the combined natural orbitals for chemical valence and extended transition state method International Journal of Quantum Chemistry. ,vol. 113, pp. 753- 761 ,(2013) , 10.1002/QUA.24068
Jan Řezáč, Aurélien de la Lande, Robust, basis-set independent method for the evaluation of charge-transfer energy in noncovalent complexes. Journal of Chemical Theory and Computation. ,vol. 11, pp. 528- 537 ,(2015) , 10.1021/CT501115M
Yuji Mochizuki, Kaori Fukuzawa, Akifumi Kato, Shigenori Tanaka, Kazuo Kitaura, Tatsuya Nakano, A configuration analysis for fragment interaction Chemical Physics Letters. ,vol. 410, pp. 247- 253 ,(2005) , 10.1016/J.CPLETT.2005.05.079