Dear Paolo, Thanks very much for your answering. But I still do not fully understand your answers about fractional occupation.
In my example, some may use [Ne]3s1.5 for Mg. And you said that this is for computational convenience. Can you elaborate more on this point? By the way, if this config is used, should I correspondingly set zval=1.5 , instead of let it default? Thanks a lot! Lawrence _______________________________________ YM - ???? ??????????????????????????????????????????? http://messenger.yahoo.com.hk -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20070125/87cda318/attachment.htm
