CCL: Computing volumes in G03
- From: John McKelvey <jmmckel..gmail.com>
- Subject: CCL: Computing volumes in G03
- Date: Thu, 19 Nov 2009 09:31:45 -0500
Sent to CCL by: John McKelvey [jmmckel]^[gmail.com]
Folks,
I have been computing volumes using
CISD/6-311G* SCF=TIGHT VOLUME=TIGHT
for first and second row atoms with charges of +1, 0, and -1 (and of
course the appropriate multiplicities.) I find differences between
replicate runs to be as large as 20 percent. I know that the answers
are supposed to be approximate, but is there any way to tighten this
up, perhaps by putting more points "in the box", or any other means?
Many thanks!
John
--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel^_^gmail.com