From owner-chemistry@ccl.net Sat Aug 25 01:08:01 2007 From: "jitrayut jitonnom jitrayut.018 a gmail.com" To: CCL Subject: CCL:G: Thermochemical calculations from Gaussian output file Message-Id: <-35024-070824110427-30316-4RlLy+AQbCub5wbwZT6Myw(-)server.ccl.net> X-Original-From: "jitrayut jitonnom" Content-Type: multipart/alternative; boundary="----=_Part_157943_9452026.1187963992579" Date: Fri, 24 Aug 2007 06:59:52 -0700 MIME-Version: 1.0 Sent to CCL by: "jitrayut jitonnom" [jitrayut.018|*|gmail.com] ------=_Part_157943_9452026.1187963992579 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Yangsoo Kim, Based on our research of OLED, I can suggest you that why do you try following the gaussian manual in exercise7 or example 7. This tell you about how to obtain the value of EA, IP(IE), PA. Good luck. Jitrayut Jitonnom (PhD student) CSML, Department of Chemistry Faculty of Science, Chiang Mai University, Thailand 2007/8/23, Yangsoo Kim vsmember::gmail.com : > > > Sent to CCL by: "Yangsoo Kim" [vsmember-x-gmail.com] > Dear all, > > Im wondering if anyone of you performed the thermochemical calculations > from Gaussian output. What wed like to do is to calculate heat of formation, > ionization energy, electron affinity, proton affinity, and bond dissociation > energy from Gaussian output files. > > We first tried to perform those calculations based on some published > approaches (e.g., Theoretical Methods for Computing Enthalpies of > Formation of Gaseous Compounds, L. A. Curtiss, P. C. Redfern, and D. J. > Frurip, Reviews of Computational Chemistry, Volume 15 Edited by K. B. > Lipkowitz and D. B. Boyd pp.147-202). Unfortunately, our calculation > results do not match the data that have been available in the computational > thermochemistry literature. > > I'd appreciate if anyone can suggest how to get those thermochmical > property values out of Gaussian output file. Due to our tight project > schedule, it would be the best if any commercial or open (free) code or > software is available. > > Any comments on this matter would be greatly appreciated, and I'll > summarize the replies. > > Thanks in advance, > > Yangsoo Kim, Ph.D.> > > > ------=_Part_157943_9452026.1187963992579 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Dear Yangsoo  Kim,
 
Based on our research of OLED, I can suggest you that why do you try following the gaussian manual in exercise7 or example 7. This tell you about how to obtain the value of EA, IP(IE), PA.
 
Good luck.
 
Jitrayut Jitonnom (PhD student)
CSML,
Department of Chemistry
Faculty of Science,
Chiang Mai University,
Thailand

 
2007/8/23, Yangsoo Kim vsmember::gmail.com <owner-chemistry\a/ccl.net>:

Sent to CCL by: "Yangsoo  Kim" [vsmember-x-gmail.com ]
Dear all,

Im wondering if anyone of you performed the thermochemical calculations from Gaussian output. What wed like to do is to calculate heat of formation, ionization energy, electron affinity, proton affinity, and bond dissociation energy from Gaussian output files.

We first tried to perform those calculations based on some published approaches (e.g., Theoretical Methods for Computing Enthalpies of Formation of Gaseous Compounds, L. A. Curtiss, P. C. Redfern, and D. J. Frurip, Reviews of Computational Chemistry, Volume 15 Edited by K. B. Lipkowitz and D. B. Boyd pp.147-202). Unfortunately, our calculation results do not match the data that have been available in the computational thermochemistry literature.

I'd appreciate if anyone can suggest how to get those thermochmical property values out of Gaussian output file. Due to our tight project schedule, it would be the best if any commercial or open (free) code or software is available.

Any comments on this matter would be greatly appreciated, and I'll summarize the replies.

Thanks in advance,

Yangsoo Kim, Ph.D.



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------=_Part_157943_9452026.1187963992579-- From owner-chemistry@ccl.net Sat Aug 25 07:53:00 2007 From: "soumya s soumya_samineni+*+rediffmail.com" To: CCL Subject: CCL: surface reconstructions Message-Id: <-35025-070825074828-8879-S8amuIXAdzdcqYGF6eavIQ .. server.ccl.net> X-Original-From: "soumya s" Date: Sat, 25 Aug 2007 07:48:24 -0400 Sent to CCL by: "soumya s" [soumya_samineni|-|rediffmail.com] Hi all, It would be of nice of you, if you can please provide with a good online tutorial or material to understand the nomenclature of surfaces of different lattices (fcc, bcc..) and how to understand and calculate the coverage of adsorbant atoms on a surface. Especially to understand wood's nomenclature etc., Thanx in advance soumya From owner-chemistry@ccl.net Sat Aug 25 19:53:01 2007 From: "Soren Eustis soreneustis++gmail.com" To: CCL Subject: CCL:G: Thermochemical calculations from Gaussian output file Message-Id: <-35026-070824183527-2718-vekjfxZTWTsNR9fAMSQvwg*o*server.ccl.net> X-Original-From: "Soren Eustis" Content-Type: multipart/alternative; boundary="----=_Part_4161_30370853.1187994918087" Date: Fri, 24 Aug 2007 18:35:18 -0400 MIME-Version: 1.0 Sent to CCL by: "Soren Eustis" [soreneustis() gmail.com] ------=_Part_4161_30370853.1187994918087 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline two quick thoughts: First, there is a whitepaper on the Gaussian.comwebsite dealing with Thermochemistry in Gaussian. It is quite useful. Secondly, check out chem. rev. 2002, 102, 231-282 for a good discussion on electron affinities. Ionization energy can be trated in much the same way as EA, just in reverse (although, one must distinguish vertical versus adiabatic) Regards, Soren Eustis On 8/24/07, Yangsoo Kim vsmember::gmail.com wrote: > > > Sent to CCL by: "Yangsoo Kim" [vsmember-x-gmail.com] > Dear all, > > Im wondering if anyone of you performed the thermochemical calculations > from Gaussian output. What wed like to do is to calculate heat of formation, > ionization energy, electron affinity, proton affinity, and bond dissociation > energy from Gaussian output files. > > We first tried to perform those calculations based on some published > approaches (e.g., Theoretical Methods for Computing Enthalpies of > Formation of Gaseous Compounds, L. A. Curtiss, P. C. Redfern, and D. J. > Frurip, Reviews of Computational Chemistry, Volume 15 Edited by K. B. > Lipkowitz and D. B. Boyd pp.147-202). Unfortunately, our calculation > results do not match the data that have been available in the computational > thermochemistry literature. > > I'd appreciate if anyone can suggest how to get those thermochmical > property values out of Gaussian output file. Due to our tight project > schedule, it would be the best if any commercial or open (free) code or > software is available. > > Any comments on this matter would be greatly appreciated, and I'll > summarize the replies. > > Thanks in advance, > > Yangsoo Kim, Ph.D.> > > > ------=_Part_4161_30370853.1187994918087 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline two quick thoughts:  First, there is a whitepaper on the Gaussian.com website dealing with Thermochemistry in Gaussian.  It is quite useful.  Secondly, check out chem. rev. 2002, 102, 231-282 for a good discussion on electron affinities.  Ionization energy can be trated in much the same way as EA, just in reverse (although, one must distinguish vertical versus adiabatic)

Regards,

Soren Eustis

On 8/24/07, Yangsoo Kim vsmember::gmail.com < owner-chemistry * ccl.net> wrote:

Sent to CCL by: "Yangsoo  Kim" [ vsmember-x-gmail.com]
Dear all,

Im wondering if anyone of you performed the thermochemical calculations from Gaussian output. What wed like to do is to calculate heat of formation, ionization energy, electron affinity, proton affinity, and bond dissociation energy from Gaussian output files.

We first tried to perform those calculations based on some published approaches (e.g., Theoretical Methods for Computing Enthalpies of Formation of Gaseous Compounds, L. A. Curtiss, P. C. Redfern, and D. J. Frurip, Reviews of Computational Chemistry, Volume 15 Edited by K. B. Lipkowitz and D. B. Boyd pp.147-202). Unfortunately, our calculation results do not match the data that have been available in the computational thermochemistry literature.

I'd appreciate if anyone can suggest how to get those thermochmical property values out of Gaussian output file. Due to our tight project schedule, it would be the best if any commercial or open (free) code or software is available.

Any comments on this matter would be greatly appreciated, and I'll summarize the replies.

Thanks in advance,

Yangsoo Kim, Ph.D.



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------=_Part_4161_30370853.1187994918087-- From owner-chemistry@ccl.net Sat Aug 25 23:39:01 2007 From: "jitrayut jitonnom jitrayut.018^^^gmail.com" To: CCL Subject: CCL:G: [CCL] Message-Id: <-35027-070825014922-3596-KKrAk8pAnP9lCZoZ9UnCWw_+_server.ccl.net> X-Original-From: "jitrayut jitonnom" Content-Type: multipart/alternative; boundary="----=_Part_165179_29522952.1188019268589" Date: Fri, 24 Aug 2007 22:21:08 -0700 MIME-Version: 1.0 Sent to CCL by: "jitrayut jitonnom" [jitrayut.018~!~gmail.com] ------=_Part_165179_29522952.1188019268589 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear CCL members, Can anyone explain me the term call "extraction potential" which is related to the OLED research. This potential can be both electron extraction potential (EEP) and hole extraction potential (HEP). Another similar term is electron affinity(EA) and ionization potential (IP). So, if anyone had been experienced this terms before please tell me on how to calculate in gaussian program. Thanks Jitrayut ------=_Part_165179_29522952.1188019268589 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Dear CCL members,
 
Can anyone explain me the term call "extraction potential" which is related to the OLED research. This potential can be both electron extraction potential (EEP) and hole extraction potential (HEP). Another similar term is electron affinity(EA) and ionization potential (IP). So, if anyone had been experienced this terms before please tell me on how to calculate in gaussian program.
 
Thanks
 
Jitrayut
------=_Part_165179_29522952.1188019268589--