This code tries to fit the parameters for Morse potentials to potential energy surfaces from higher levels of theory. It uses it own format for inputing structures and energies, so it could possibly be used with different ab-initio quantum chemistry codes. The documentation can be found here.
-
Notifications
You must be signed in to change notification settings - Fork 4
Fit ab-initio potential energy surface to Morse force field
License
tschijnmo/morsefit
Folders and files
Name | Name | Last commit message | Last commit date | |
---|---|---|---|---|
Repository files navigation
About
Fit ab-initio potential energy surface to Morse force field
Resources
License
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published