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- Title
Principal Component Analysis of the Effects of Wavefunction Modification on the Electrostatic Potential of Indole.
- Authors
Carvalho, Maíra A.; Da Silva, João Bosco P.; Hernandes, Marcelo Z.
- Abstract
The molecular electrostatic potential (MEP) of the indole molecule was calculated in a three-dimensional grid in which the molecule was centered at the origin. To evaluate the dependence of MEP on the type of calculation, semiempirical, ab initio, and density functional theory methods with different basis sets were employed. The data matrix generated by these calculations was analyzed by principal component analysis (PCA). The appearance of outliers and the effect of wavefunction modifications such as the introduction of electron correlations and diffuse functions were highlighted by the use of PCA. The spatial localization of such effects around the molecule was possible from the loadings values associated with the graphical analysis of the grid points.
- Subjects
WAVE functions; INDOLE; MOLECULAR electronics; ELECTROSTATIC accelerators; CHEMICAL bonds; ATOM-molecule collisions; MULTIVALENT molecules; WAVE mechanics
- Publication
International Journal of Quantum Chemistry, 2005, Vol 102, Issue 4, p379
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.20380