A new algorithm for fitting atomic charges to molecular electrostatic potentials is presented. This method is non-iterative and rapid compared to previous work. Results from a variety of gaussian basis sets, including STO-3G, 3-21G and 6-31G*, are presented. Charges for a representative collection o
โฆ LIBER โฆ
Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges
โ Scribed by Van Damme, Sofie; Bultinck, Patrick; Fias, Stijn
- Book ID
- 120358802
- Publisher
- American Chemical Society
- Year
- 2009
- Tongue
- English
- Weight
- 361 KB
- Volume
- 5
- Category
- Article
- ISSN
- 1549-9618
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Atomic charges derived from electrostati
โ
Lisa Emily Chirlian; Michelle Miller Francl
๐
Article
๐
1987
๐
John Wiley and Sons
๐
English
โ 864 KB
Atomic charges derived from semiempirica
โ
Peter L. Cummins; Jill E. Gready
๐
Article
๐
1990
๐
Elsevier Science
๐
English
โ 520 KB
Atomic Charges Derived from Electrostati
โ
Chen, De-Li; Stern, Abraham C.; Space, Brian; Johnson, J. Karl
๐
Article
๐
2010
๐
American Chemical Society
๐
English
โ 286 KB
Ab initio counterpart of infrared atomic
โ
M.N. Ramos; M. Gussoni; C. Castiglioni; G. Zerbi
๐
Article
๐
1988
๐
Elsevier Science
๐
English
โ 459 KB
Atomic charges obtained from infrared intensities have already been shown to be adequately represented by Mulliken net charges and even better by a version of Mulliken charges which makes them fit the molecular dipole moment. It is shown in this paper that the atomic charges derived from electrostat
Self-consistent calculation of the elect
โ
R. Kh. Sabirov
๐
Article
๐
1984
๐
Springer
๐
English
โ 211 KB
Error of Atomic Charges Derived from Ele
โ
Masao Masamura
๐
Article
๐
2000
๐
Springer
๐
English
โ 67 KB