From owner-chemistry@ccl.net Tue Jan 5 00:33:00 2010 From: "Wenli Zou zorkzou:gmail.com" To: CCL Subject: CCL:G: Wrong MO bond order by a BUG in NBO Message-Id: <-40998-100105003123-16847-YmmI2mdmh04vSPfK74ridw(~)server.ccl.net> X-Original-From: "Wenli Zou" Date: Tue, 5 Jan 2010 00:31:19 -0500 Sent to CCL by: "Wenli Zou" [zorkzou+*+gmail.com] Dear CCLers, There is a serious bug in the NBO interface or GENNBO program (3.0~5.G), which may result in (at least) wrong MO bond order if the coordinate orientation is changed. As an example, do a Gaussian calculation with the following input, # hf/3-21g nosymm pop=nboread test 0 1 F 0. 0. 0. H 0. 0. r1 r1=0.96 $nbo bndidx $end We get "MO bond order"=1.1372. However if we use r1=-0.96 and repeat the above calculation, we'll get wrong MO bond order of -0.4773. It's found this bug exists in the NBO interface of nearly all the quantum chemistry programs (Gaussian, Q-Chem, PC-GAMESS, NWChem, ORCA, and maybe other programs). So the MO bond order by NBO analysis should always be checked carefully. Wenli From owner-chemistry@ccl.net Tue Jan 5 06:13:01 2010 From: "Pedro Silva pedros#ufp.edu.pt" To: CCL Subject: CCL: extrapolating to the complete basis set limit Message-Id: <-40999-100105060913-14743-JtA0oc4p6NXAzzogeimbEw^^^server.ccl.net> X-Original-From: Pedro Silva Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 5 Jan 2010 11:09:00 +0000 MIME-Version: 1.0 Sent to CCL by: Pedro Silva [pedros||ufp.edu.pt] Dear Computational Chemists, I am aware of a variety of schemes (by Truhlar, Dunning, and others) that can be used to extrapolate MP2 (or CCSD) results from cc-pVDZ and cc-pVTZ basis sets to the complete basis set limit. I have not been able to find similar extrapolating schemes for Pople basis sets (apart > from the obvious incremental increase of the basis set until finding an assymptotic energy result). Can any one point me to a few papers on that? I have been searching the Web of Science without much success (either due to a poor choice of query words, ot to the non-existence of such references...) Thank you so much! Pedro PS: Happy 2010 :-) -- Pedro J. Silva Assistant Professor Universidade Fernando Pessoa Porto - Portugal http://www2.ufp.pt/~pedros/science/science.htm From owner-chemistry@ccl.net Tue Jan 5 12:43:00 2010 From: "Kirk Peterson kipeters_-_wsu.edu" To: CCL Subject: CCL: extrapolating to the complete basis set limit Message-Id: <-41000-100105121311-12736-+jwElLoNYQL+a3XGZlINCw : server.ccl.net> X-Original-From: Kirk Peterson Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Date: Tue, 5 Jan 2010 08:33:46 -0800 Mime-Version: 1.0 (Apple Message framework v1077) Sent to CCL by: Kirk Peterson [kipeters : wsu.edu] Dear Pedro, there is good reason why you haven't found said paper(s) - Pople-style = basis sets were never designed for such a thing since they do not represent a systematically improving = series of basis sets. It's not to say people haven't tried, but IMHO it is not a promising scheme. = Of course, just using cc-pVDZ and cc-pVTZ basis sets in a CBS extrapolation is not very = accurate either unless one includes some empirical parameters (see in particular work by Truhlar and/or = Varandas). Perhaps one could obtain similar results using the 6-31G** and 6-311G(2d1f/2p) pair of = basis sets, but you're pretty much done after that. regards, Kirk On Jan 5, 2010, at 3:09 AM, Pedro Silva pedros#ufp.edu.pt wrote: >=20 > Sent to CCL by: Pedro Silva [pedros||ufp.edu.pt] > Dear Computational Chemists, >=20 > I am aware of a variety of schemes (by Truhlar, Dunning, and others) > that can be used to extrapolate MP2 (or CCSD) results from cc-pVDZ and > cc-pVTZ basis sets to the complete basis set limit. I have not been > able to find similar extrapolating schemes for Pople basis sets (apart >> from the obvious incremental increase of the basis set until finding > an assymptotic energy result). Can any one point me to a few papers > on that? I have been searching the Web of Science without much success > (either due to a poor choice of query words, ot to the non-existence > of such references...) >=20 >=20 > Thank you so much! >=20 > Pedro >=20 > PS: Happy 2010 :-) > --=20 > Pedro J. Silva > Assistant Professor > Universidade Fernando Pessoa > Porto - Portugal > http://www2.ufp.pt/~pedros/science/science.htm >=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 From owner-chemistry@ccl.net Tue Jan 5 22:17:00 2010 From: "mzhy1019+*+sina.com" To: CCL Subject: CCL: Isolated molecules & unoccupied orbitals: does the basis set matter? 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