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.

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
Required fields for calculation
Please, enter your email and choose your PROAIMS wavefunction file (without spaces)
Calculation options
warning: requires a Proaim file with empty MOs
Search critical points
Number of Processors
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Page last modified: May 28 2024.