Parameters

Jack Shultz jackyg... at gmail.com
Wed Mar 5 19:34:16 UTC 2008


How do researchers generally obtain parameters for bond distances and
energy? Reason is, I am playing with xleap and the parameter files do not
have data on several bonds. In some situations I was able to look up
empirical data on bond distance and bond energy to make the appication
happy. Would the CRC handbook be an approriate reference?

Jack
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20080305/ebe77422/attachment.htm>


More information about the CP2K-user mailing list