2012
DOI: 10.1039/c2cp24113g
|View full text |Cite
|
Sign up to set email alerts
|

Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer

Abstract: Fragment methods have been widely studied for computing energies and forces, but less attention has been paid to nonenergetic properties. Here we extend the electrostatically embedded many-body (EE-MB) method to the calculation of cluster dipole moments, dipole moments of molecules in clusters, partial atomic charges, and charge transfer, and we test and validate the method by comparing to results calculated for the entire system without fragmentation. We also compare to calculations carried out by the convent… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
1
1

Citation Types

0
24
0

Year Published

2014
2014
2022
2022

Publication Types

Select...
8
1

Relationship

0
9

Authors

Journals

citations
Cited by 23 publications
(24 citation statements)
references
References 60 publications
0
24
0
Order By: Relevance
“…In recent years, computational strategies based on MBEs have experienced a notable rise in popularity. [13][14][15][16][17][18][19][20][21] However, whereas the objects entering these expansions have typically been the individual monomer molecules or molecular moieties of a supersystem, as, for instance, in the context of the local incremental scheme, [22][23][24][25] these may also be chosen as the occupied spatial MOs of a system (labelled with indices {i, j, k, . .…”
mentioning
confidence: 99%
“…In recent years, computational strategies based on MBEs have experienced a notable rise in popularity. [13][14][15][16][17][18][19][20][21] However, whereas the objects entering these expansions have typically been the individual monomer molecules or molecular moieties of a supersystem, as, for instance, in the context of the local incremental scheme, [22][23][24][25] these may also be chosen as the occupied spatial MOs of a system (labelled with indices {i, j, k, . .…”
mentioning
confidence: 99%
“…Although the MBE has been known since the 1970's [41,42], it remains a current topic of interest for those developing QM-based fragment approaches and embedding schemes. [43][44][45][46][47][48][49][50]…”
Section: Timing Resultsmentioning
confidence: 99%
“…Naturally, CT can also be implicitly included by performing full QM electronic structure simulations or non-force-field-based fragmentation techniques. 28,29 EFP2, being the most commonly used ab initio force field, was derived from the first-principles at the HF level 9,17,18,[30][31][32] and augmented with intermolecular dispersion effects by the response theory. 33,34 That is to say, the total intermolecular interaction potential, which is completely free of any semi-empirical parameters, is approximated as…”
Section: Introductionmentioning
confidence: 99%