[CPMD-list] the difference between isolated molecule and Cell

[Rongjian Sa]

Dear everyone,

I want to know what is the difference if the isolated molecule option was selected? I have compared the optimized results and total energy of some molecule, I can not find any difference when use this option or not use. So who can tell me when and how I can use it ?
Thank you!
Sincerely yours,
Rongjian Sa
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20021126/80bcdb17/attachment.html