From owner-chemistry@ccl.net Wed Jan 6 11:14:00 2016 From: "Marcel Swart marcel.swart[]icrea.cat" To: CCL Subject: CCL: #DFT15poll results published Message-Id: <-51952-160106111222-7779-DO3EN61pPIw8MoA1NreuPA[-]server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_FF81F642-E97A-4CC0-9DD5-D8C3B3704567" Date: Wed, 6 Jan 2016 17:12:13 +0100 Mime-Version: 1.0 (Mac OS X Mail 9.2 \(3112\)) Sent to CCL by: Marcel Swart [marcel.swart|a|icrea.cat] --Apple-Mail=_FF81F642-E97A-4CC0-9DD5-D8C3B3704567 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Dear all, On this #ThreeKingsDay we present the results of the DFT2015 popularity poll: http://www.marcelswart.eu/dft-poll Apart from the annual news item (with a refreshed style), all data are now made available on the website as well. The next edition will start again on June 1. Marcel Swart F. Matthias Bickelhaupt Miquel Duran _______________________________________________________ Prof. Dr. Marcel Swart, FRSC ICREA Research Professor at Inst. Comput. Chem. Catal. (IQCC) Univ. Girona (Spain) Member of Young Academy of Europe Chair COST Action CM1305 (ECOSTBio) Organizer Girona Seminar 2016 Associate Editor RSC Advances web http://www.marcelswart.eu vCard addressbook://www.marcelswart.eu/MSwart.vcf --Apple-Mail=_FF81F642-E97A-4CC0-9DD5-D8C3B3704567 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii Dear all,

On this #ThreeKingsDay we present the results of the = DFT2015 popularity poll:
http://www.marcelswart.eu/dft-poll
Apart from the annual news item (with a refreshed = style),
all data are now made available on the = website as well.

The next edition will start again on June 1.

Marcel Swart
F. Matthias Bickelhaupt
Miquel Duran

_______________________________________________________
Prof. Dr. Marcel Swart, FRSC

ICREA= Research Professor at
Inst. Comput. Chem. Catal. = (IQCC)
Univ. Girona (Spain)

Member of Young Academy of Europe
Chair COST = Action CM1305 (ECOSTBio)
Organizer Girona Seminar = 2016
Associate Editor RSC Advances

web
http://www.marcelswart.eu
vCard
addressbook://www.marcelswart.eu/MSwart.vcf






= --Apple-Mail=_FF81F642-E97A-4CC0-9DD5-D8C3B3704567-- From owner-chemistry@ccl.net Wed Jan 6 11:48:01 2016 From: "Priyam Bharadwaz priyambharadwaz+*+gmail.com" To: CCL Subject: CCL: Electron correlation Message-Id: <-51953-160106095006-29288-jnlS4A+kGAABFwyLtFuLwg]=[server.ccl.net> X-Original-From: "Priyam Bharadwaz" Date: Wed, 6 Jan 2016 09:50:05 -0500 Sent to CCL by: "Priyam Bharadwaz" [priyambharadwaz_._gmail.com] Dear CCL members, I am planning to study the effect of electron correlation on the Singlet-Triplet gaps of some carbenes. I am using the PBE1PBE or PBE0 functional and 6-31+G* basis set as implemented in the G09 suite of programs. I would like to know what IOPs or keywords I have to use to extract/delete the electron correlation component from the above mentioned functional. With regards, Priyam