From owner-chemistry@ccl.net Thu Dec 29 09:33:00 2011 From: "Senthil kumar Krishnasamy supersenthil73:-:rediffmail.com" To: CCL Subject: CCL:G: Error termination of the job -SPE of hydrogen atom in solvent phase Message-Id: <-46081-111229091218-31585-5s0h/w8IAthsSxOVBjp/GQ.@.server.ccl.net> X-Original-From: "Senthil kumar Krishnasamy" Date: Thu, 29 Dec 2011 09:12:17 -0500 Sent to CCL by: "Senthil kumar Krishnasamy" [supersenthil73(0)rediffmail.com] Hai I had the following error when calculating the single point energy of hydrogen atom in solvent phase I used the following route section # B3lyp/6-311G(d,p) sp SCRF=(PCM, solvent=Water) The following error received United Atom Topological Model (UA0 parameters set). UA0: Hydrogen 1 is unbound. Keep it explicit at all point on the UA0: potential energy surface to get meaningful results. Error termination via Lnk1e in e:\gaussian software\l301.exe at Sun Dec 25 12:29:04 2011. Any one knows the solution for this problem pl reply Thanks in advance By K. Sethil kumar E-mail id:supersenthil73^^^rediffmail.com Faculty of Physics Hindusthan college of engg & tech Coimbatore India From owner-chemistry@ccl.net Thu Dec 29 12:28:01 2011 From: "Elaine Meng meng#cgl.ucsf.edu" To: CCL Subject: CCL: Alcohol pKa Message-Id: <-46082-111229122708-8860-eqbexNY9/giggKLUfHlBDg ~~ server.ccl.net> X-Original-From: "Elaine Meng" Date: Thu, 29 Dec 2011 12:27:07 -0500 Sent to CCL by: "Elaine Meng" [meng _ cgl.ucsf.edu] Hi John, There is an extensive pKa list (including alcohols) "compiled by R. Williams" available as PDF from a few different locations, such as here: http://www.scribd.com/doc/55349580/pKa-Data-Compiled-by-R-Williams Best, Elaine ---------- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco From owner-chemistry@ccl.net Thu Dec 29 13:59:00 2011 From: "Lucy W Kiruri lkirur1~!~tigers.lsu.edu" To: CCL Subject: CCL: ADMP: Inaccurate quadrature in CalDSu Message-Id: <-46083-111229102418-2253-9HCU1e1MCR8M9R9kX4ZUTQ%x%server.ccl.net> X-Original-From: "Lucy W Kiruri" Date: Thu, 29 Dec 2011 10:24:17 -0500 Sent to CCL by: "Lucy W Kiruri" [lkirur1,tigers.lsu.edu] Hi, I am trying to calculate admp in G09 using b3lyp/6-31G model chemistry. The job is OK with a step size of 0.1fs. However, the Job fails with a message: Inaccurate quadrature in CalDSu, whenever I increase the step size to 0.2fs or 0.5fs. I have tried suggested on this list; guess=INDO without luck. I would appreciate any suggestions on how to increase the step size in ADMP calculations. Thanks. Lucy Kiruri Louisiana State university lkirur1:_:tigers.lsu.edu From owner-chemistry@ccl.net Thu Dec 29 14:34:00 2011 From: "dipankar roy theodip*|*gmail.com" To: CCL Subject: CCL:G: Error termination of the job -SPE of hydrogen atom in solvent phase Message-Id: <-46084-111229104058-28757-jUeM7HpEtDb3J95ldP4UaQ_-_server.ccl.net> X-Original-From: dipankar roy Content-Type: multipart/alternative; boundary=001517592c12ed07c104b53cf080 Date: Thu, 29 Dec 2011 10:40:51 -0500 MIME-Version: 1.0 Sent to CCL by: dipankar roy [theodip{:}gmail.com] --001517592c12ed07c104b53cf080 Content-Type: text/plain; charset=ISO-8859-1 Hello, Try using a different set of radii (e.g. UAKS) in the PCM calculations. best, Dipankar Roy ----------------------------------- Dr. Dipankar Roy Research Associate Hunter College (CUNY) 695 Park Avenue New York, USA NY-10065 ----------------------------------- On Thu, Dec 29, 2011 at 9:12 AM, Senthil kumar Krishnasamy supersenthil73:-: rediffmail.com wrote: > > Sent to CCL by: "Senthil kumar Krishnasamy" [supersenthil73(0) > rediffmail.com] > Hai > > I had the following error when calculating the single point energy of > hydrogen atom in solvent phase > I used the following route section > > # B3lyp/6-311G(d,p) sp SCRF=(PCM, solvent=Water) > > The following error received > United Atom Topological Model (UA0 parameters set). > UA0: Hydrogen 1 is unbound. Keep it explicit at all point on the > UA0: potential energy surface to get meaningful results. > Error termination via Lnk1e in e:\gaussian software\l301.exe at Sun Dec 25 > 12:29:04 2011. > > Any one knows the solution for this problem pl reply > > Thanks in advance > > By > K. Sethil kumar > E-mail id:supersenthil73(a)rediffmail.com > > Faculty of Physics > Hindusthan college of engg & tech > Coimbatore > India> > > -- --001517592c12ed07c104b53cf080 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello,

Try using a different set of radii (e.g. UAKS) in= the PCM calculations.

best,
Dipankar Ro= y

-----------------------------------
Dr. Dipa= nkar Roy
Research Associate
Hunter College (CUNY)
695 Park = Avenue
New York, USA
NY-10065
---------------= --------------------

On Thu, Dec 29, 20= 11 at 9:12 AM, Senthil kumar Krishnasamy supersenthil73:-:rediffmail.com <owner-chemistry]*[ccl.net> wrote:

Sent to CCL by: "Senthil kumar =A0Krishnasamy" [supersenthil73(0)= rediffmail.com]
Hai

I had the following error when calculating the single point energy of hydro= gen atom in solvent phase
I used the following route section

# B3lyp/6-311G(d,p) sp SCRF=3D(PCM, solvent=3DWater)

The following error received
United Atom Topological Model (UA0 =A0parameters set).
UA0: Hydrogen =A0 =A01 is unbound. Keep it explicit at all point on the
UA0: potential energy surface to get meaningful results.
Error termination via Lnk1e in e:\gaussian software\l301.exe at Sun Dec 25 = 12:29:04 2011.

Any one knows the solution for this problem pl reply

Thanks in advance

By
K. Sethil kumar
E-mail id:supersenthil73(a)rediffmail.com

Faculty of Physics
Hindusthan college of engg & tech
Coimbatore
India



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--001517592c12ed07c104b53cf080-- From owner-chemistry@ccl.net Thu Dec 29 15:09:00 2011 From: "Edward Holland hollandej,+,Cardiff.ac.uk" To: CCL Subject: CCL:G: Error termination of the job -SPE of hydrogen atom in solvent phase Message-Id: <-46085-111229111207-23501-atTEh51E+jvLlrTmx1LfZg##server.ccl.net> X-Original-From: Edward Holland Content-Type: multipart/signed; boundary="Apple-Mail=_27A76945-9A9C-4E21-83A9-FB1F38335F9D"; protocol="application/pgp-signature"; micalg=pgp-sha1 Date: Thu, 29 Dec 2011 16:11:51 +0000 Mime-Version: 1.0 (Apple Message framework v1251.1) Sent to CCL by: Edward Holland [hollandej_-_Cardiff.ac.uk] --Apple-Mail=_27A76945-9A9C-4E21-83A9-FB1F38335F9D Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Hi, In most PCM calculations Gaussian assumes the H atoms sit within the = cavity created for heavy atoms, however in the case of a H atom = calculation there is no heavy atoms. This means that no solvent cavity = is in your calculation at all! Change "SCRF=3D(PCM, solvent=3DWater)" to = "SCRF=3D(PCM, solvent=3DWater, Read)" and add "SPHEREONH=3D1" after your = geometry specification and a single blank line. This forces gaussian to = create a cavity around hydrogen atom 1. I hope this helps. Yours Ed Holland On 29 Dec 2011, at 14:12, Senthil kumar Krishnasamy = supersenthil73:-:rediffmail.com wrote: >=20 > Sent to CCL by: "Senthil kumar Krishnasamy" = [supersenthil73(0)rediffmail.com] > Hai >=20 > I had the following error when calculating the single point energy of = hydrogen atom in solvent phase=20 > I used the following route section >=20 > # B3lyp/6-311G(d,p) sp SCRF=3D(PCM, solvent=3DWater)=20 >=20 > The following error received=20 > United Atom Topological Model (UA0 parameters set). > UA0: Hydrogen 1 is unbound. Keep it explicit at all point on the > UA0: potential energy surface to get meaningful results. > Error termination via Lnk1e in e:\gaussian software\l301.exe at Sun = Dec 25 12:29:04 2011. >=20 > Any one knows the solution for this problem pl reply >=20 > Thanks in advance >=20 > By=20 > K. Sethil kumar > E-mail id:supersenthil73(a)rediffmail.com=20 >=20 > Faculty of Physics > Hindusthan college of engg & tech > Coimbatore > India >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --Apple-Mail=_27A76945-9A9C-4E21-83A9-FB1F38335F9D Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename=signature.asc Content-Type: application/pgp-signature; name=signature.asc Content-Description: Message signed with OpenPGP using GPGMail -----BEGIN PGP SIGNATURE----- iQEcBAEBAgAGBQJO/JFJAAoJEEJc9s8gBQlyaVwH/0L08mWOPuEcLFxiV9OMSjjG oc/YJN3oeiQgkn/koTZsFTul7ZiH7HAAfNCPtlQVOPo+3+KYP7+yP50pvPcque2/ oYZatUh1lLJflX8EQbR84284WYdFfQMlqIOjsEJ9HhUUzyaWbe2p6WKuJan/R/+g Pt96bWXZmjg9UbNzwargIC0VxIC6oKhdDYZZBaHGyfSqFigp/C0TjnEosE4wkA4K lTK956Xnkcg71TMzoHOV2VyO3pn+2z4OSp8IQMEUrZNSHTmmO4OgCt2fm0ammeMM crXQaShHXabl5PHtgbaFT8bklwqMLZh4BFxSXFIBnvCIpE78EKFH/S1O8cGD5yg= =aXbK -----END PGP SIGNATURE----- --Apple-Mail=_27A76945-9A9C-4E21-83A9-FB1F38335F9D-- From owner-chemistry@ccl.net Thu Dec 29 16:26:00 2011 From: "Enrico D Ortenzio enrico.dortenzio---hotmail.it" To: CCL Subject: CCL:G: TDDFT CALCULATIONS Message-Id: <-46086-111229155437-26447-y/n2EmdaxcXiz6XZcvIzow . server.ccl.net> X-Original-From: "Enrico D Ortenzio" Date: Thu, 29 Dec 2011 15:54:35 -0500 Sent to CCL by: "Enrico D Ortenzio" [enrico.dortenzio::hotmail.it] Hello, i m new in computational chemistry and i m learning to use Gaussian03. For simplest calculations, i.e for smallest molecules, there is no problem...but when I try to do TDDFT calculations on bigger molecules such as poly(pphenylene vinylene)or Iridium complexes such as Ir(ppy)3 i get the following error severe error message 2070. Which are the best settings (for example the Keywords in input files or memory settings) to make calculations for TDDFT UV-Vis spectra of transition metals compounds or molecules such as Poly(pphenylene vinylene), i.e. molecules used in optoelectronics, and biggest molecules n atoms 10-60 i use Gaussian03 for job running, GaussView For Input data and ChemBio Office for Structures Designing Best Regards, Enrico D'Ortenzio enrico.dortenzio^_^hotmail.it Via S.Stefano n 66, Oricola, Italy From owner-chemistry@ccl.net Thu Dec 29 17:01:00 2011 From: "Enrico D Ortenzio enrico.dortenzio#hotmail.it" To: CCL Subject: CCL:G: Gaussian TDDFT calculations Ir(ppy)3 an Iridium complex for OLEDs Message-Id: <-46087-111229154202-11373-NDaxASCS/q4W9rW4NM6U1Q**server.ccl.net> X-Original-From: "Enrico D Ortenzio" Date: Thu, 29 Dec 2011 15:41:53 -0500 Sent to CCL by: "Enrico D Ortenzio" [enrico.dortenzio[a]hotmail.it] Hello, i'm new in computational chemistry and i'm learning to use Gaussian03. For simplest calculations, i.e for smallest molecules, there is no problem...but when I try to do TDDFT calculations on bigger molecules such as poly(p-phenylene vinylene)or Iridium complexes such as Ir(ppy)3 i get the following error: severe error message #2070. Which are the best settings (for example the Keywords in input files or memory settings) to make calculations for TDDFT UV-Vis spectra of transition metals compounds or molecules such as Poly(p-phenylene vinylene), i.e. molecules used in optoelectronics, and biggest molecules (n atoms 10-60)???? * i use Gaussian03 for job running, GaussView For Input data and ChemBio Office for Structures Designing Best Regards, Enrico D'Ortenzio enrico.dortenzio a hotmail.it Via S.Stefano n66, Oricola (AQ), Italy p.s. sorry for bad english! From owner-chemistry@ccl.net Thu Dec 29 17:36:00 2011 From: "Enrico D Ortenzio enrico.dortenzio---hotmail.it" To: CCL Subject: CCL:G: Gaussian TDDFT calculations Ir(ppy)3 an Iridium complex for OLEDs Message-Id: <-46088-111229154922-23023-K0tjHtO96vva6ELg95eDbw * server.ccl.net> X-Original-From: "Enrico D Ortenzio" Date: Thu, 29 Dec 2011 15:49:20 -0500 Sent to CCL by: "Enrico D Ortenzio" [enrico.dortenzio/a\hotmail.it] Hello, i'm new in computational chemistry and i'm learning to use Gaussian03. For simplest calculations, i.e for smallest molecules, there is no problem...but when I try to do TDDFT calculations on bigger molecules such as poly(p-phenylene vinylene)or Iridium complexes such as Ir(ppy)3 i get the following error: severe error message 2070 Which are the best settings (for example the Keywords in input files or memory settings) to make calculations for TDDFT UV-Vis spectra of transition metals compounds or molecules such as Poly(p-phenylene vinylene), i.e. molecules used in optoelectronics, and biggest molecules (n atoms 10-60) i use Gaussian03 for job running, GaussView For Input data and ChemBio Office for Structures Designing Best Regards, Enrico D'Ortenzio enrico.dortenzio-*-hotmail.it Via S.Stefano n66, Oricola (AQ), Italy p.s. sorry for bad english! From owner-chemistry@ccl.net Thu Dec 29 18:50:00 2011 From: "Dr. Daniel Glossman-Mitnik dglossman#gmail.com" To: CCL Subject: CCL:G: TDDFT CALCULATIONS Message-Id: <-46089-111229184846-20672-hfN7HZ/8nwubscc8pMREtA,,server.ccl.net> X-Original-From: "Dr. Daniel Glossman-Mitnik" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Thu, 29 Dec 2011 20:48:35 -0300 Mime-Version: 1.0 (1.0) Sent to CCL by: "Dr. Daniel Glossman-Mitnik" [dglossman||gmail.com] Hi, I suggest you to start by reading the Gaussian 03 manual. It is online and it is free. It will help you to understand your input, and the most important, the meaning of your results. Remember, that Computational Chemistry is much, much more than doing calculations. Best regards, Daniel ************************************************************************ Dr. Daniel Glossman-Mitnik NANOCOSMOS Virtual Lab - CIMAV, SC Miguel de Cervantes 120 - Comp. Ind. Chihuahua Chihuahua, Chih 31109 - México Tel: 614 4391151. Lab: 614 4394805/1190 Secretaría/FAX: 614 4391130 Corro electrónico: daniel.glossman.:.cimav.edu.mx dglossman.:.gmail.com Página WEB: http://www.cimav.edu.mx/cv/daniel.glossman ************************************************************************ El 29/12/2011, a las 17:54, "Enrico D Ortenzio enrico.dortenzio---hotmail.it" escribió: > > Sent to CCL by: "Enrico D Ortenzio" [enrico.dortenzio::hotmail.it] > Hello, > i m new in computational chemistry and i m learning to use Gaussian03. > For simplest calculations, i.e for smallest molecules, there is no problem...but when I try to do TDDFT calculations on bigger molecules such as poly(pphenylene vinylene)or Iridium complexes such as Ir(ppy)3 i get the following error > > severe error message 2070. > > Which are the best settings (for example the Keywords in input files or memory settings) to make calculations for TDDFT UV-Vis spectra of transition metals compounds or molecules such as Poly(pphenylene vinylene), i.e. molecules used in optoelectronics, and biggest molecules n atoms 10-60 > > i use Gaussian03 for job running, GaussView For Input data and ChemBio Office for Structures Designing > > Best Regards, > > Enrico D'Ortenzio > enrico.dortenzio*_*hotmail.it > Via S.Stefano n 66, Oricola, Italy> >