From owner-chemistry@ccl.net Fri Jul 10 00:55:01 2015 From: "Joseph E Maxwell jaymax36!^!gmail.com" To: CCL Subject: CCL: Entropy & Water Message-Id: <-51522-150706134303-38151-yDenn4g0OXABGJ1p1RyB5w|server.ccl.net> X-Original-From: Joseph E Maxwell Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Mon, 06 Jul 2015 10:42:38 -0700 MIME-Version: 1.0 Sent to CCL by: Joseph E Maxwell [jaymax36%a%gmail.com] Josh, Could you, by definition only, clarify "libational entropy" and "exchange entropy" - just need to be sure my thinking is complete. I did encounter the former before but never did any clarification. Thanks! Currently going through the references given On 6/29/2015 11:53 PM, Josh BERRYMAN Josh.Berryman]=[uni.lu wrote: > Long answer: > > If by theory you really mean *theory* then Richard Henchman has sketched out an approach where you can add vibrational, libational, rotational, translational and exchange entropies, sorry I'm afraid I can't pick just one paper of his to sum it up: http://www.manchester.ac.uk/research/henchman/publications > > > > ________________________________________ >> From: owner-chemistry+josh.berryman==uni.lu^^^ccl.net [owner-chemistry+josh.berryman==uni.lu^^^ccl.net] on behalf of Joseph Maxwell jaymax36_+_gmail.com [owner-chemistry^^^ccl.net] > From owner-chemistry@ccl.net Fri Jul 10 07:56:00 2015 From: "Josh BERRYMAN Josh.Berryman^-^uni.lu" To: CCL Subject: CCL: Entropy & Water Message-Id: <-51523-150710025951-5502-G5DSVL4xEMcSGktm1zUSTw_._server.ccl.net> X-Original-From: Josh BERRYMAN Content-Language: en-JM Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 10 Jul 2015 06:59:44 +0000 MIME-Version: 1.0 Sent to CCL by: Josh BERRYMAN [Josh.Berryman ~ uni.lu] My bad, I meant "librational", not "libational". https://en.wikipedia.org/wiki/Libration_%28molecule%29 If you really are going after a term-by-term analysis of the entropy rather than just treating it as [(enthalpy - free energy)/T] then you are going to have to read a few papers, such as those by Henchman which I pointed out. This paper is a good starting point and has expressions for the different entropy terms in the context of a noble-gas solute http://iopscience.iop.org/0953-8984/22/28/284108/pdf/0953-8984_22_28_284108.pdf really this is not an easy thing to do right and you won't find a comprehensive answer from an email list, just pointers at best. To a theorist, water is perhaps the most toxic substance on earth. By the exchange term I meant the log(N!) which enters due to molecular indistinguishability. https://en.wikipedia.org/wiki/Gibbs_paradox . One subtlety here is that the two hydrogens on each molecule are also indistinguishable so you get an extra ln(2) for that symmetry. This is all part of the ideal part of the entropy, so you can ignore it as it won't change unless the particle number changes. Josh ________________________________________ > From: owner-chemistry+josh.berryman==uni.lu!^!ccl.net [owner-chemistry+josh.berryman==uni.lu!^!ccl.net] on behalf of Joseph E Maxwell jaymax36!^!gmail.com [owner-chemistry!^!ccl.net] Sent: Monday, July 06, 2015 07:42 PM To: Josh BERRYMAN Subject: CCL: Entropy & Water Sent to CCL by: Joseph E Maxwell [jaymax36%a%gmail.com] Josh, Could you, by definition only, clarify "libational entropy" and "exchange entropy" - just need to be sure my thinking is complete. I did encounter the former before but never did any clarification. Thanks! Currently going through the references given On 6/29/2015 11:53 PM, Josh BERRYMAN Josh.Berryman]=[uni.lu wrote: > Long answer: > > If by theory you really mean *theory* then Richard Henchman has sketched out an approach where you can add vibrational, libational, rotational, translational and exchange entropies, sorry I'm afraid I can't pick just one paper of his to sum it up: http://www.manchester.ac.uk/research/henchman/publications > > > > ________________________________________ >> From: owner-chemistry+josh.berryman==uni.lu^^^ccl.net [owner-chemistry+josh.berryman==uni.lu^^^ccl.net] on behalf of Joseph Maxwell jaymax36_+_gmail.com [owner-chemistry^^^ccl.net]http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Fri Jul 10 08:31:00 2015 From: "zeinab abde abdeveiszadeze63###gmail.com" To: CCL Subject: CCL:G: error in gaussian Message-Id: <-51524-150710064833-17593-Ov8LtAKf/spQZAglm5IBCA%server.ccl.net> X-Original-From: "zeinab abde" Date: Fri, 10 Jul 2015 06:48:32 -0400 Sent to CCL by: "zeinab abde" [abdeveiszadeze63,+,gmail.com] I was encounter a problem when doing geometry optimization using ccsd(t) method in Gaussian 98. The output said "UNABLE TO DETERMINE LAMDA IN FmD114" How can I do to solve this problem? Any reply will be appreciated. Thank you very much in advance! From owner-chemistry@ccl.net Fri Jul 10 13:51:01 2015 From: "Mehdi Esrafili m_esrafili~~yahoo.com" To: CCL Subject: CCL:G: error in gaussian Message-Id: <-51525-150710100858-9257-XstHcwdN24DNtskT8AFyAw*server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="321887170-1313942080-1436537332=:11810" Date: Fri, 10 Jul 2015 07:08:52 -0700 MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili:+:yahoo.com] --321887170-1313942080-1436537332=:11810 Content-Type: text/plain; charset=us-ascii As I know, Gaussian 98 is not able to do geometry optimization with CCSD (T) method. use MP2, MP4 or QCISD methods. --321887170-1313942080-1436537332=:11810 Content-Type: text/html; charset=us-ascii
As I know, Gaussian 98 is not able to do geometry optimization with CCSD (T) method. use MP2, MP4 or QCISD methods.

From: zeinab abde abdeveiszadeze63###gmail.com <owner-chemistry.:.ccl.net>;
To: Esrafili, Mehdi D <m_esrafili.:.yahoo.com>;
Subject: CCL:G: error in gaussian
Sent: Fri, Jul 10, 2015 10:48:32 AM


Sent to CCL by: "zeinab  abde" [abdeveiszadeze63,+,gmail.com]
I was encounter a problem when doing geometry
optimization using ccsd(t) method in Gaussian 98.
The output said "UNABLE TO DETERMINE LAMDA IN FmD114"
How can I do to solve this problem?
Any reply will be appreciated. Thank you very much in
advance!



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