Volume keyword in Gaussian: problem
- From: "Keith E. Gutowski"
<gutow001^at^bama.ua.edu>
- Subject: Volume keyword in Gaussian: problem
- Date: Thu, 04 Nov 2004 14:26:56 -0600
I am trying to compute ionic volumes using the 'volume=tight' keyword in
Gaussian03. In the manual, it states for a volume calc:*
'Tight*
Requests an increased density of points for more accurate integration.
By default, the volume is computed to an accuracy of about 10%. Use of
this option is recommended if the computed molecular volume is needed
more quantitatively.'
Now, when I caculate the volume of PF6- using B3LYP, DZVP2 basis set
(opt + volume=tight), I get a strange result. Here is the volume
output
for 6 different runs of the same input file (in cubic cm per mol):
69.815
57.036
65.763
60.465
68.880
54.854
Now, I would hope that Gaussian03 could generate better
reproducibility
that this, but am I wrong? I have been trying to track down the source
of this, but I am a bit stumped. The only this I can come up with has
to do with the error on the integrated density. For each run (PF6- or
whatever molecule I do), the integrated density is about 4.23D+01,
while
the error on the integrated density is about -2.75D+01. I thought the
error on the integrated density should be around XXXD-06. This is
printed out in the output along with the volume output results.
Anyone have any idea what may be going on?
Keith