Units of Morse potential

Matt W MattWa... at gmail.com
Fri Jan 6 17:58:02 UTC 2012


when adding a classical Morse potential is there a way to change the units, 
and the defaults are Hartree and bohr^-1?

It appears to need a list of parameters set under the keyword K, but for 
the Morse potential K1 and K2 have different dimensions...


Sorry, it's too late on Friday to go digging into the input parser.


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20120106/2b32aced/attachment.htm>

More information about the CP2K-user mailing list