Visualization of Molecular Orbitals and the Related Electron Densities
Journal Article
·
· Journal of Chemical Theory and Computation, 4(5):689-693
When plotting different orbitals with consistent contour values, one can create illusions about the relative extension of charge distributions. We suggest that the comparison is not biased when plots reproduce the same fraction of the total charge. We have developed an algorithm and software that facilitate this type of visualization. We propose superimposing molecules and associated orbitals, and creating cross-sections by selecting a particular part of the orbital limited by pre-defined planes.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 939340
- Journal Information:
- Journal of Chemical Theory and Computation, 4(5):689-693, Vol. 4, Issue 5
- Country of Publication:
- United States
- Language:
- English
Similar Records
Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level
Visual Data Exploration and Analysis - Report on the Visualization Breakout Session of the SCaLeS Workshop
Visualization of electronic density
Journal Article
·
Fri Sep 09 00:00:00 EDT 2016
· Journal of Chemical Theory and Computation
·
OSTI ID:939340
+5 more
Visual Data Exploration and Analysis - Report on the Visualization Breakout Session of the SCaLeS Workshop
Technical Report
·
Mon Jul 14 00:00:00 EDT 2003
·
OSTI ID:939340
+4 more
Visualization of electronic density
Journal Article
·
Wed Apr 22 00:00:00 EDT 2015
· Computer Physics Communications
·
OSTI ID:939340
+3 more