More ?? about Gamess and comparability
I do have a few generalizations of the LANL2DZ question I asked earlier
though.
First, if the Gamess and Gaussian manuals' references for the basis set
match, can I assume they are identical (at least for elements supported by
both programs)?
And second, if I run "the same" calculation in Gamess and Gaussian,
should I
expect the same energy? What pitfalls should I expect (I mean things like
full vs. frozen-core for example)?
--David Shobe
Süd-Chemie Inc.
phone (502) 634-7409
fax (502) 634-7724
email dshobe %! at !% sud-chemieinc.com