From: Adam T. <a-t...@st...> - 2006-04-14 01:07:42
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The test file for printing BAS info only includes single-zeta info, and only handles s/p orbitals right now. We'll have to look at it again once a higher quality basis set is added that includes multiple-zeta, polarization, and core functions is used. I propose we test a few single point calculations of a d- and f- block metal (TZP basis set). What do you think? Adam -- Want a web browser that is fully customizable? Go to http://www.mozilla.org/products/firefox/ to download the newest version of Firefox and its available extentions. |