CCL:G: clatharte (calc of deltah and deltag; Should I use readisotope
option)
- From: "Gkourmpis, Thomas"
<Thomas.Gkourmpis\a/borealisgroup.com>
- Subject: CCL:G: clatharte (calc of deltah and deltag; Should I use
readisotope option)
- Date: Mon, 4 Oct 2010 07:50:17 +0200
Sent to CCL by: "Gkourmpis, Thomas"
[Thomas.Gkourmpis^^borealisgroup.com]
Thakur Hi
With respect to your second question I would use the freqchk routine and read
the checkpoint file. The only thing you need is a well optimised structure and
the relevant checkpoint file. The input line should look something like this
%chk=mychk
# Freq=(ReadFC,Temperature=value,Pressure=value) Geom=AllCheck
This way you can run every combination of pressure and temperature you want.
I hope this helps
Thomas
-----Original Message-----
> From: owner-chemistry+thomas.gkourmpis==borealisgroup.com(0)ccl.net [mailto:owner-chemistry+thomas.gkourmpis==borealisgroup.com(0)ccl.net] On
Behalf Of Raj Thakur Veer meandme_meandme2003%x%yahoo.com
Sent: Saturday, October 02, 2010 7:32 AM
To: Gkourmpis, Thomas
Subject: CCL:G: clatharte (calc of deltah and deltag; Should I use readisotope
option)
Sent to CCL by: "Raj Thakur Veer" [meandme_meandme2003!=!yahoo.com]
Dear CCLers, In a system of clathrate having an entraped guest-gas atom (20
water molecules and 1 noble gas atom in its cage), is this the way to calculate
deltaH and deltaG from Gaussian 09 Therochemistry output.
deltaH= [Eo+Hcorr (of whole system)] - [Eo+Hcorr (of 20 water molec) + Eo+Hcorr
(of guest atom)]
Similarly deltaG would be calculated as;
deltaG= [Eo+Gcorr (of whole system)] - [Eo+Gcorr (of 20 waer molec) + Eo+Gcorr
(of guest atom)]
Secondly, in order to calculate thermochemical data at a different temperature
then default (298.15 k and 1 atm) in gaussian 09, should I use the readisotope
option in gaussian 09 to use my exp. temp and pressure or I can just use freqchk
command to extract data at different temp and pressures from checkpoint file I
have saved from calculations which originally were done at default gaussian temp
of 298k and 1 atm.for instance, if I want to extract data at 0k, 100k and 150k
(or else) and 1000 atm. should I use freqchk command in gaussian to extract data
at this specific temp and pressure or should i rerun gaussian calc and use
readisotope option to specify my exp. temp and pressure. BUt again, should i
have to rerun new calc for every temp. and pressure value. I appreciate your
help.
~Titanhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt