ISSN:
1432-2234
Keywords:
Molecular electrostatic potential
;
Multipole expansion
;
Localized orbitals
;
Molecular conformation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract An improvement of a multipole expansion based on localized orbitals and termed LMTP is presented and its ability to generate accurate electrostatic potentials is demonstrated. The possibilities of using this expansion in studying the potential of different conformational states of a molecule without the necessity of recalculating its molecular wavefunction is described and the construction of macromolecular potentials by the superposition of the potentials of subunits is reconsidered.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00551050
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