From owner-chemistry@ccl.net Wed Jun 6 06:16:00 2012 From: "Theo De Bruin theodorus.de-bruin#ifp.fr" To: CCL Subject: CCL:G: Entropy contributions near 0 kelvin Message-Id: <-47046-120606053648-5284-uvQzj3GqZ5FEXaaNlnanjA%server.ccl.net> X-Original-From: "Theo De Bruin" Date: Wed, 6 Jun 2012 05:36:46 -0400 Sent to CCL by: "Theo De Bruin" [theodorus.de-bruin(-)ifp.fr] Dear all, I naively thought that in the limit that the temperature goes to 0 K, the entropy contributions go to 0 cal/mol.K Yet, at very low temperatures (0.001 K) I calculate that only the vibrational entropy goes to zero, while the translational and rotational entropies take negative (!) values. The latter is consistent upon looking at the partition functions (see for example Ochterski http://www.gaussian.com/g_whitepap/thermo.htm). However, according to Boltzmann the total entropy (Stot=Strans + Srot + Svib+ Selec) should become 0 at 0 K assuming there is only 1 microstate (W) at 0 K. So: S= kB ln (W) = 0. Is there a paradox between the microscopic partition functions defining the entropy and the macroscopic entropy? Am I missing something ? Thanks in advance for your help. Best regards Theo de Bruin From owner-chemistry@ccl.net Wed Jun 6 07:48:01 2012 From: "Christopher Cramer cramer##umn.edu" To: CCL Subject: CCL:G: Entropy contributions near 0 kelvin Message-Id: <-47047-120606074649-9233-zWXnxciit+WExMXENSovUw**server.ccl.net> X-Original-From: Christopher Cramer Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Wed, 6 Jun 2012 06:46:38 -0500 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Christopher Cramer [cramer=umn.edu] Theo, There is no paradox for the two entropies that you mention (translation and rotation). Instead, there is a breakdown in the approximation that was made to compute the analytic, closed forms of the relevant partition functions. The nice analytical formulas for translational and rotational entropy depend on making the approximation that, because the translational (particle in a box) and rotational (rigid rotator) energy levels are dense, the corresponding partition function sums may be replaced by continuous integrals over their respective levels. However, very near 0 K, even though the levels may be dense, the integrals become poor approximations for the sums (as you note, at infinitely close to 0 K, only a single (non-degenerate) energy level is accessible). If you consider the partition function sums instead of the approximating integrals, everything remains consistent with thermodynamic laws. Best regards, Chris On Jun 6, 2012, at 4:36 AM, Theo De Bruin theodorus.de-bruin#ifp.fr wrote: > > Sent to CCL by: "Theo De Bruin" [theodorus.de-bruin(-)ifp.fr] > Dear all, > > I naively thought that in the limit that the temperature goes to 0 K, the entropy contributions go to 0 cal/mol.K > Yet, at very low temperatures (0.001 K) I calculate that only the vibrational entropy goes to zero, while the translational and rotational entropies take negative (!) values. The latter is consistent upon looking at the partition functions (see for example Ochterski http://www.gaussian.com/g_whitepap/thermo.htm). > However, according to Boltzmann the total entropy (Stot=Strans + Srot + Svib+ Selec) should become 0 at 0 K assuming there is only 1 microstate (W) at 0 K. > So: S= kB ln (W) = 0. > > Is there a paradox between the microscopic partition functions defining the entropy and the macroscopic entropy? Am I missing something ? > > Thanks in advance for your help. > Best regards > > Theo de Bruin> > -- Christopher J. Cramer Elmore H. Northey Professor University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-7541 Mobile: (952) 297-2575 email: cramer#%#umn.edu twitter: #%#ChemProfCramer http://pollux.chem.umn.edu (website includes information about the textbook "Essentials of Computational Chemistry: Theories and Models, 2nd Edition") From owner-chemistry@ccl.net Wed Jun 6 08:23:00 2012 From: "Jing Kong jkong%%q-chem.com" To: CCL Subject: CCL:G: Reminder: Workshop on Electronic Structure Calculations preceding Fall ACS National Meeting at Philadelphia Message-Id: <-47048-120605214818-27659-IFI7Cv0aX7JqBDSKRg7wKw:-:server.ccl.net> X-Original-From: "Jing Kong" Content-Language: en-us Content-Type: multipart/related; boundary="----=_NextPart_000_05A5_01CD4364.E5AA0D50" Date: Tue, 5 Jun 2012 21:48:05 -0400 MIME-Version: 1.0 Sent to CCL by: "Jing Kong" [jkong~~q-chem.com] This is a multi-part message in MIME format. ------=_NextPart_000_05A5_01CD4364.E5AA0D50 Content-Type: multipart/alternative; boundary="----=_NextPart_001_05A6_01CD4364.E5AA0D50" ------=_NextPart_001_05A6_01CD4364.E5AA0D50 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear Colleague, We would like to remind you that Q-Chem would like to invite you to a workshop in conjunction with the ACS National Meeting in Philadelphia in August this year. The workshop will be held on the campus of University of Pennsylvania on Saturday the 18th, the day before the ACS meeting. The workshop will consist of seminars and hands-on tutorials. You will also have a unique opportunity to meet our academic contributors since many of them are also coming to the ACS meeting and holding a gathering on the same day. All workshop participants will receive a free four-month license for unlimited use of Q-Chem 4.0. Please bring your own laptop computers for the tutorials. The registration website is here: http://www.q-chem.com/qchem-website/wsphil_hh.html . Please indicate the areas you would like the workshop to cover and the developers you would like to meet. We will do our best to make arrangements accordingly. The deadline for registration is July 18. Q-Chem is a comprehensive ab initio package and the recent release of Q-Chem 4.0 represents the state-of-the-art of methodology from the highest performance DFT/HF calculations to high level post-HF correlation methods: . Dispersion-corrected and double hybrid DFT functionals; . Faster algorithms for DFT, HF and coupled-cluster calculations; . Structures and vibrations of excited states with TD-DFT; . Methods for mapping complicated potential energy surfaces; . Efficient valence space models for strong correlation; . More choices for excited states, solvation and charge-transfer; . Effective Fragment Potential and QM/MM for large systems; . Shared-memory for multicores and implementations for GPU's. For a complete list of new features, please visit our website http://www.q-chem.com/index.htm . Happy Computing, Jing Kong, PhD CEO and Chief Scientist Q-Chem, Inc. This message was sent from Q-Chem WAnnouncement to jkong||q-chem.com. It was sent from: Q-Chem Inc., 5001 Baum Blvd., Pittsburgh, Pa 15213. You can modify/update your subscription via the link below. q-chem.com Manage Your Subscription http://click.icptrack.com/icp/track.php?msgid=1095661&act=2L3L&r=79619953&c= 378887 ------=_NextPart_001_05A6_01CD4364.E5AA0D50 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear = Colleague,

We would like to remind you that Q-Chem = would like to invite you to a workshop in conjunction with the ACS = National Meeting in Philadelphia in August this year. The workshop will = be held on the campus of University of Pennsylvania on Saturday the = 18th, the day before the ACS meeting.  The workshop will consist of = seminars and hands-on tutorials.  You will also have a unique = opportunity to meet our academic contributors since many of them are = also coming to the ACS meeting and holding a gathering on the same = day.

All workshop participants will receive a = free four-month license for unlimited use of Q-Chem 4.0.  = Please bring your own laptop computers for the tutorials.  The = registration website is here:

http://www.q-chem.com/qchem-= website/wsphil_hh.html.  Please indicate the areas = you would like the workshop to cover and the developers you would like = to meet.  We will do our best to make arrangements = accordingly.  The deadline for registration is July = 18.

Q-Chem is a comprehensive ab initio package and the = recent release of Q-Chem 4.0 represents the state-of-the-art of = methodology from the highest performance DFT/HF calculations to high = level post-HF correlation methods:

• = Dispersion-corrected and double hybrid DFT functionals; • Faster = algorithms for DFT, HF and coupled-cluster calculations; • = Structures and vibrations of excited states with TD-DFT; • Methods = for mapping complicated potential energy surfaces; • Efficient = valence space models for strong correlation; • More choices for = excited states, solvation and charge-transfer; • Effective = Fragment Potential and QM/MM for large systems; • Shared-memory = for multicores and implementations for GPU's.

For a = complete list of new features, please visit our website http://www.q-chem.com/index.htm.

Happy Computing,

Jing Kong, = PhD

CEO and Chief Scientist

Q-Chem, = Inc.

 

 

This = message was sent from Q-Chem WAnnouncement to jkong||q-chem.com. It was sent from: = Q-Chem Inc., 5001 Baum Blvd., Pittsburgh, Pa 15213. You can = modify/update your subscription via the link = below.

3Dq-chem.com

Manage Your Subscription =

3D"http://click.icptrack.com/icp/track.php?msgid=3D1095661&act=3D=

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AOOMEYqWPT79kuN+m6aimEmJUiTIfjAOePWuoop83kLk82cvcf2zHBLDBpdl9kLSbYgFPy4G3K5w TnrS3Wm327FvYabsKDIMKHa2BkD8c9a6eijm8g5PNnKyadqDW8LRafpsU+5t6iFCCARt/TI/LpTm 0y8kjjkfT9NSVHlLRrEhDr/AMmuooo5vIOTzZyyWOovtjm0vTCmd+WjUhT3AH04zTorHUYxZvBYa fazsg+0SxRqGT5hkA/7v9faunoo5vIOTzZzkya4klw1ukcis0vyTFdrg/cxjkcYBz71TOmaiqSFd I0c8ZRVhUc4PB/HFdfRRzeQvZ+bMHS01O1kgge2tY7Uu+4RIF2DqDwccnj9a3qKKTdy0rH//2Q== ------=_NextPart_000_05A5_01CD4364.E5AA0D50 Content-Type: image/png; name="image002.png" Content-Transfer-Encoding: base64 Content-ID: iVBORw0KGgoAAAANSUhEUgAAAAEAAAABCAMAAAAoyzS7AAAAAXNSR0ICQMB9xQAAAANQTFRFAAAA p3o92gAAAAF0Uk5TAEDm2GYAAAAJcEhZcwAADsQAAA7EAZUrDhsAAAAZdEVYdFNvZnR3YXJlAE1p Y3Jvc29mdCBPZmZpY2V/7TVxAAAACklEQVQY02NgAAAAAgABmGNs1wAAAABJRU5ErkJggg== ------=_NextPart_000_05A5_01CD4364.E5AA0D50-- From owner-chemistry@ccl.net Wed Jun 6 08:58:00 2012 From: "sobereva sobjubao{}yahoo.com.cn" To: CCL Subject: CCL:G: ESP maxima and minima values Message-Id: <-47049-120605235154-3836-9sxhNOOSFntxXFkx8o6SaA%%server.ccl.net> X-Original-From: sobereva Content-Type: multipart/alternative; boundary="-1398835189-1018289211-1338954701=:4545" Date: Wed, 6 Jun 2012 11:51:41 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: sobereva [sobjubao#,#yahoo.com.cn] ---1398835189-1018289211-1338954701=:4545 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hello, =C2=A0 You can use the function "quantitative analysis of molecular surface" provi= ded by Multiwfn to do this, please visit http://multiwfn.codeplex.com for d= etail. An example is given in Section 4.12 of the manual, the algorithm is = introduced in Section 3.15. Either .wfn=C2=A0or .fch file can be used as in= put. =C2=A0 Best wishes, =C2=A0 Tian Lu School of Chemical and Biological Engineering University of Science and Technology Beijing No.30, XueYuan road, HaiDian district, Beijing, P. R. China mailto: sobereva*sina.com --- On Wed, 6/6/12, ABHISHEK SHAHI shahi.abhishek1984(0)gmail.com wrote: > From: ABHISHEK SHAHI shahi.abhishek1984(0)gmail.com Subject: CCL:G: ESP maxima and minima values To: "Lu, Tian " Date: Wednesday, June 6, 2012, 12:06 AM Dear CCL Members I want to calculate the maximum and minimum values of electrostatic potenti= al. Gaussview have facilities to visualize it by color code, not by values.= Is there any program or code (freeware or academic) to do the same ? I hav= e .chk, .cube files from gaussian software. Any help will be valuable for m= e. Thanking you all.=20 =C2=A0ABHISHEK SHAHI Research Scholar Inorganic and Physical Chemistry Indian Institute Of Science Bangalore-12 ---1398835189-1018289211-1338954701=:4545 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Hello,
 
You can use the function "quantitative analysis of molecular surface" = provided by Multiwfn to do this, please visit http://multiwfn.codeplex.com for detail. An example is give= n in Section 4.12 of the manual, the algor= ithm is introduced in Section 3.15. Either .wfn or .fch file ca= n be used as input.
 
Best wishes,
 
Tian Lu
School of Chemical and Biological Engineering
University of Science= and Technology Beijing
No.30, XueYuan road, HaiDian district, Beijing, = P. R. China
mailto: sobereva*sina.c= om


--- On Wed, 6/6/12, ABHISHEK SHAHI shahi.abhishek1984(0)gma= il.com <owner-chemistry*ccl.net> wrote:

From: ABHISHEK SHAHI shahi.abhishek1984(0)gmail.c= om <owner-chemistry*ccl.net>
Subject: CCL:G: ESP maxima and minima= values
To: "Lu, Tian " <sobjubao*yahoo.com.cn>
Date: W= ednesday, June 6, 2012, 12:06 AM

Dear CCL Members

I want to calculate the maxi= mum and minimum values of electrostatic potential. Gaussview have facilitie= s to visualize it by color code, not by values. Is there any program or cod= e (freeware or academic) to do the same ? I have .chk, .cube files from gau= ssian software. Any help will be valuable for me. Thanking you all.


 ABHISHEK SHAHI

Research Scholar
Inorganic and Physical= Chemistry
Indian Institute Of Science
Bangalore-12= <= BR>
---1398835189-1018289211-1338954701=:4545-- From owner-chemistry@ccl.net Wed Jun 6 11:25:00 2012 From: "Arthur Zalevsky aozalevsky*gmail.com" To: CCL Subject: CCL:G: ESP maxima and minima values Message-Id: <-47050-120606103047-15932-eqbexNY9/giggKLUfHlBDg/a\server.ccl.net> X-Original-From: Arthur Zalevsky Content-Type: multipart/alternative; boundary=bcaec5555556a9203304c1ce9b53 Date: Wed, 6 Jun 2012 18:30:25 +0400 MIME-Version: 1.0 Sent to CCL by: Arthur Zalevsky [aozalevsky|-|gmail.com] --bcaec5555556a9203304c1ce9b53 Content-Type: text/plain; charset=UTF-8 You can try gabedit http://gabedit.sourceforge.net/ This is one of stated features. "Gabedit can graphically display a variety of Gamess-US, Gaussian, <...> <...> Surfaces from the electron density, electrostatic potential, NMR shielding density, and other properties. <...>" 2012/6/5 ABHISHEK SHAHI shahi.abhishek1984(0)gmail.com < owner-chemistry|*|ccl.net> > Dear CCL Members > > I want to calculate the maximum and minimum values of electrostatic > potential. Gaussview have facilities to visualize it by color code, not by > values. Is there any program or code (freeware or academic) to do the same > ? I have .chk, .cube files from gaussian software. Any help will be > valuable for me. Thanking you all. > > > > *ABHISHEK SHAHI* > > *Research Scholar > Inorganic and Physical Chemistry > Indian Institute Of Science > Bangalore-12* > > --bcaec5555556a9203304c1ce9b53 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable You can try gabedit=C2=A0http:/= /gabedit.sourceforge.net/
This is one of stated features.
"Gabedit can graphically display a variety of Gamess-US, Gaussian, &l= t;...>
<...>
Surfaces from the electron density, electrost= atic potential, NMR shielding density, and other properties.
<...>"
2012/6/5 ABHISHEK SHAHI sha= hi.abhishek1984(0)gmail.com <owner-= chemistry|*|ccl.net>
Dear CCL Members

I want to calculate = the maximum and minimum values of electrostatic potential. Gaussview have f= acilities to visualize it by color code, not by values. Is there any progra= m or code (freeware or academic) to do the same ? I have .chk, .cube files = > from gaussian software. Any help will be valuable for me. Thanking you all.=



=C2=A0ABHISHEK SHAHI

Research Scholar
Inorganic and Physical Chemistry<= br style=3D"color:rgb(0,102,0)">Indian I= nstitute Of Science
Bangalore-12


--bcaec5555556a9203304c1ce9b53-- From owner-chemistry@ccl.net Wed Jun 6 14:31:00 2012 From: "Ronald Bakus rbakus_._chem.ucsb.edu" To: CCL Subject: CCL: G09, TD, Homo-1->excited state Message-Id: <-47051-120606143026-24650-BSd8U1Mt5/y4jspX7c3bew%a%server.ccl.net> X-Original-From: "Ronald Bakus" Date: Wed, 6 Jun 2012 14:30:24 -0400 Sent to CCL by: "Ronald Bakus" [rbakus#,#chem.ucsb.edu] I'm trying to look at excitations from states other than the HOMO in G09. Is there an option to get G09 to look at HOMO-1 etc states? Ive tried using 'root=n' but that didn't seem to work. From owner-chemistry@ccl.net Wed Jun 6 20:01:00 2012 From: "John McKelvey jmmckel{}gmail.com" To: CCL Subject: CCL:G: IR Freqs from the two common B3LYP versions Message-Id: <-47052-120606195925-6784-ukQpUWh4NMINEZZ0xH+NTA++server.ccl.net> X-Original-From: John McKelvey Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 6 Jun 2012 19:59:18 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel^_^gmail.com] Folks, Has anyone done any comparisons for the Gaussian pgm B3LYP vs the one used in pgms such as TURBOMOLE and ORCA? Many thanks, John -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel[A]gmail.com