Hi all, ../examples/example03/README says that "The molecule is put in a cubic box of side 12 bohr"
My questions are: 1. how did you chose it to be 12? I tried different numbers and noticed that the total energy depends on this value. 2. Is it not a calculation on an isolated molecule? cause for an isolated molecule, it should not be important what the size of the box is. Thanks in advance Amin -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110524/ed61fa5c/attachment.htm
