TopChemWeb
What is TopChemWeb ?
TopChemWeb is a web-based implementation of the TopChem2 code which is a stand-alone program for advanced and robust topological analyses of the electron density (RHO), the Electron Location Function (ELF), Non-Covalent Interaction (NCI) and Conceptual DFT descriptors (CDFT).
Topchem2 calculations submitted: if all goes well, you will receive an email with a link to the TopChemWeb Results website. There you will find a graphical interface (except for the fwv option) to view your results as well as the possibility to download all results files.
Topchem2 calculations submitted: if all goes well, you will receive an email with a link to the TopChemWeb Results website. There you will find a graphical interface (except for the fwv option) to view your results as well as the possibility to download all results files.
Submit TopChem2 job
wfn/wfx file: input current Gaussian wfn/wfx file. Limits : 5Mb and 800 primitives.
function: compute the three-dimensional grid and enable the basin analysis.
Search citical points: yes (enabled) / no (disabled) / only (enables only the search of critical). The default is no.
refine: yes (enabled) / full (all points are assigned). Additional refinement step at the final stage of the basin analysis. Default: y
proc: number of used processors for the basin analysis. Default: 1
function: compute the three-dimensional grid and enable the basin analysis.
Search citical points: yes (enabled) / no (disabled) / only (enables only the search of critical). The default is no.
refine: yes (enabled) / full (all points are assigned). Additional refinement step at the final stage of the basin analysis. Default: y
proc: number of used processors for the basin analysis. Default: 1
