From owner-chemistry@ccl.net Thu Jul 21 05:25:00 2011 From: "Wilhelm Eger eger-#-theochem.tu-muenchen.de" To: CCL Subject: CCL:G: Spin density NBO Message-Id: <-45126-110721052150-32443-6ty23C/ez9ysQ4yY9zRPgw()server.ccl.net> X-Original-From: Wilhelm Eger Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 21 Jul 2011 11:21:38 +0200 MIME-Version: 1.0 Sent to CCL by: Wilhelm Eger [eger ~~ theochem.tu-muenchen.de] Dear all, I am currently trying to calculate the spin density at a certain atom of a radical using various methods (e.g. B3LYP or CCSD(T)). For some reasons I use Turbomole and Gaussian and I am a bit puzzled about the outputs. Gaussian gives only a Mulliken summary of spin densities, so I guess that the occupation number of the lone pair corresponding to the radical should give me the information I want. Turbomole does not give such an output, but provides a certain table summing up spin densities at all atoms. While the values are comparable, they are different, which is surprising, as I use the same geometry and exactly the same methods. My question is: Is there something wrong with my procedure? Can I get Gaussian/NBO to print such a table using a certain keyword? Are the spin densities of the Turbomole output actually NBO results or also Mulliken results? Lots of questions, thanks in advance. Regards, Wilhelm From owner-chemistry@ccl.net Thu Jul 21 08:57:00 2011 From: "Marcus Vinicius Pereira dos Santos bossanova90^yahoo.com" To: CCL Subject: CCL: Access to basis set in bse portal Message-Id: <-45127-110721074905-22924-/U4zO9Z7t+sfBGToymCDgQ\a/server.ccl.net> X-Original-From: Marcus Vinicius Pereira dos Santos Content-Type: multipart/alternative; boundary=Apple-Mail-2-81768026 Date: Thu, 21 Jul 2011 08:48:53 -0300 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Marcus Vinicius Pereira dos Santos [bossanova90-.-yahoo.com] --Apple-Mail-2-81768026 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Dear community, I try to download some basis sets in the Basis Set Exchange (BSE) portal = without success. When I try, I got the following error: ; nested exception is:=20 javax.net.ssl.SSLHandshakeException: = sun.security.validator.ValidatorException: Certificate chaining error I tried using different OS, different browsers but the problem still = remain. Has everyone knows what's going on? Yet, Is there other websites = where I can get basis set? Thank you, Marcus Santos PhD Student - Materials Science Universidade Federal de Pernambuco Recife - Pernambuco - Brazil= --Apple-Mail-2-81768026 Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=us-ascii Dear community,

I try to download some basis sets in the Basis Set Exchange (BSE) portal without success. When I try, I got the following error:

; nested exception is: 
	javax.net.ssl.SSLHandshakeException: sun.security.validator.ValidatorException: Certificate chaining error

I tried using different OS, different browsers but the problem still remain. Has everyone knows what's going on? Yet, Is there other websites where I can get basis set?

Thank you,

Marcus Santos

PhD Student - Materials Science

Universidade Federal de Pernambuco

Recife - Pernambuco - Brazil

--Apple-Mail-2-81768026-- From owner-chemistry@ccl.net Thu Jul 21 12:13:00 2011 From: "Tymofii Nikolaienko tim_mail{}ukr.net" To: CCL Subject: CCL: Freeware with analytical Hessian after DFT geometry optimization Message-Id: <-45128-110721120757-15947-pVTnFzbSxyCKEgdOORYJJQ,+,server.ccl.net> X-Original-From: Tymofii Nikolaienko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 21 Jul 2011 19:06:58 +0300 MIME-Version: 1.0 Sent to CCL by: Tymofii Nikolaienko [tim_mail*ukr.net] Thanks, Kalju! It seems to me that NWChem is the only free package capable to do analytic Hessian for DFT since Firefly had not been updated for a long time... Best, Tymofii 21.07.2011 1:44, Kalju Kahn kalju-$-chem.ucsb.edu wrote: > Sent to CCL by: "Kalju Kahn" [kalju-#-chem.ucsb.edu] > Tymofii, > > 1) NWChem 6.0 for closed shell only; does not use symmetry. Have not > tried myself but that's what the manual says. > > 2) Maybe the development/beta version of Firefly. Analytical DFT second > derivatives have been on the "current activity" category for quite some > time. If it works, it is likely to be quite fast but you are limited to > basis sets with s,p,d,f,g shells. You can inquire in their list for > details. > > Hope that helps, > > Kalju > > > > >> Sent to CCL by: "Tymofii N" [tim_mail!A!ukr.net] >> Could anyone advice me some _free_ software package capable for >> DFT geometry optimization (with B3LYP or its dispersion-corrected >> versions) >> _AND_ subsequent _analytical_ Hessian calculation (i.e., with no numerical >> differentiation of gradients)for vibrational analysis ? >> Thank you in advance! >> Tymofii> >> >> > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > Dr. Kalju Kahn > Department of Chemistry and Biochemistry > UC Santa Barbara, CA 93106> > > > > From owner-chemistry@ccl.net Thu Jul 21 17:35:00 2011 From: "Sayed Mes elsayed.elmes!^!yahoo.com" To: CCL Subject: CCL: Why PES called intrinsic reaction coordinate Message-Id: <-45129-110721173437-2771-GJ+Keh3e90UsRUzZ3I5yhw^_^server.ccl.net> X-Original-From: "Sayed Mes" Date: Thu, 21 Jul 2011 17:34:33 -0400 Sent to CCL by: "Sayed Mes" [elsayed.elmes^yahoo.com] Dear CCL List, Why PES called intrinsic reaction coordinate? Thanx Sayed From owner-chemistry@ccl.net Thu Jul 21 19:24:00 2011 From: "Tymofii Nikolaienko tim_mail]=[ukr.net" To: CCL Subject: CCL: Access to basis set in bse portal Message-Id: <-45130-110721115029-24293-jG+2aJsEGotFu9VG/hR7PA{=}server.ccl.net> X-Original-From: Tymofii Nikolaienko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 21 Jul 2011 18:50:13 +0300 MIME-Version: 1.0 Sent to CCL by: Tymofii Nikolaienko [tim_mail|a|ukr.net] The same problem when I'm trying to download the basis set from BSE (I'm in Ukraine)... IMHO, you should inform administrator of BSE at bse-support#%#emsl.pnl.gov Best regards Tymofii Nikolaienko 21.07.2011 14:48, Marcus Vinicius Pereira dos Santos bossanova90^yahoo.com wrote: > Dear community, > > I try to download some basis sets in the Basis Set Exchange (BSE) > portal without success. When I try, I got the following error: > > ; nested exception is: > javax.net.ssl.SSLHandshakeException: sun.security.validator.ValidatorException: Certificate chaining error > > I tried using different OS, different browsers but the problem still > remain. Has everyone knows what's going on? Yet, Is there other > websites where I can get basis set? > > > Thank you, > > > Marcus Santos > PhD Student - Materials Science > Universidade Federal de Pernambuco > Recife - Pernambuco - Brazil