Topographical Analysis of Electron Density and Molecular Electrostatic Potential for Cyclopropa- and Cyclobutabenzenes

1995 ◽  
Vol 117 (37) ◽  
pp. 9559-9563 ◽  
Author(s):  
Shridhar R. Gadre ◽  
Savita S. Pundlik
Keyword(s):  
Electron Density ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Topographical Analysis

DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules

2015 ◽  
Vol 36 (31) ◽  
pp. 2350-2359 ◽  
Author(s):  
Anmol Kumar ◽  
Sachin D. Yeole ◽  
Shridhar R. Gadre ◽  
Rafael López ◽  
Jaime F. Rico ◽  
...  
Keyword(s):  
Electron Density ◽  
Electrostatic Potential ◽  
Topographical Analysis

Molecular Electrostatic Potential and Electron Density Topography:  Structure and Reactivity of (substituted arene)Cr(CO)3Complexes

2000 ◽  
Vol 19 (16) ◽  
pp. 3008-3015 ◽  
Author(s):  
C. H. Suresh ◽  
Nobuaki Koga ◽  
Shridhar R. Gadre
Keyword(s):  
Electron Density ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential

Closo-Boranes, -Carboranes, and -Silaboranes: A Topographical Study Using Electron Density and Molecular Electrostatic Potential

1994 ◽  
Vol 98 (26) ◽  
pp. 6445-6451 ◽  
Author(s):  
Eluvathingal D. Jemmis ◽  
G. Subramanian ◽  
Indira H. Srivastava ◽  
Shridhar R. Gadre
Keyword(s):  
Electron Density ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential

scholarly journals Efficient Evaluation of Molecular Electrostatic Potential in Large Systems

Computation ◽  
2019 ◽  
Vol 7 (4) ◽  
pp. 64
Author(s):  
Rafael Lopez ◽  
Frank Martinez ◽  
Ignacio Ema ◽  
Jose Manuel Garcia de la Vega ◽  
Guillermo Ramirez
Keyword(s):  
Electron Density ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Computation Time ◽  
Basis Set ◽  
Efficient Computation ◽  
Multipole Moments ◽  
Atomic Orbitals ◽  
Electron Density Matrix ◽  
Large Systems

An algorithm for the efficient computation of molecular electrostatic potential is reported. It is based on the partition/expansion of density into (pseudo) atomic fragments with the method of Deformed Atoms in Molecules, which allows to compute the potential as a sum of atomic contributions. These contributions are expressed as a series of irregular spherical harmonics times effective multipole moments and inverse multipole moments, including short-range terms. The problem is split into two steps. The first one consists of the partition/expansion of density accompanied by the computation of multipole moments, and its cost depends on the size of the basis set used in the computation of electron density within the Linear Combination of Atomic Orbitals framework. The second one is the actual computation of the electrostatic potential from the quantities calculated in the first step, and its cost depends on the number of computation points. For a precision in the electrostatic potential of six decimal figures, the algorithm leads to a dramatic reduction of the computation time with respect to the calculation from electron density matrix and integrals involving basis set functions.

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