From sschulz@chemie.fu-berlin.de Sat Feb 10 09:27:04 1996 Received: from weasel.chemie.fu-berlin.de for sschulz@chemie.fu-berlin.de by www.ccl.net (8.6.10/950822.1) id JAA29343; Sat, 10 Feb 1996 09:16:39 -0500 Received: by weasel.chemie.fu-berlin.de (1.37.109.16/16.2) id AA069391796; Sat, 10 Feb 1996 15:16:36 +0100 Date: Sat, 10 Feb 1996 15:16:35 +0100 (MEZ) From: Stefan Schulz To: chemistry@www.ccl.net Subject: TURBOMOLE basis functions Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, does somebody know if TURBOMOLE uses 5 or 6 d-functions, 7 or 10 f-functions, etc.? This is important to me because I want to compare some of my results to those reported in J.C.Greer, C.Huglin, I.V.Hertel, R.Ahlrichs, Z.Phys.D, 30:69-75,1994 where the TURBOMOLE package was used for some geometry optimizations. I hope there is somebody out there who can help me with this one. Regards, Stefan Schulz =-=-=-=-this message is transmitted on 100 % recycled electrons-=-=-=-= | | | | sschulz@chemie.fu-berlin.de | Stefan Schulz | | Tel. ++49/30/838 5384 | FU Berlin - Theoretical Chemistry | | ++49/30/838 2351 | Takustrasse 3 | | FAX. ++49/30/838 4792 | D-14195 Berlin | =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From czernek@bilbo.chemi.muni.cz Sat Feb 10 10:57:06 1996 Received: from aragorn.ics.muni.cz for czernek@bilbo.chemi.muni.cz by www.ccl.net (8.6.10/950822.1) id KAA29960; Sat, 10 Feb 1996 10:54:18 -0500 Received: from bilbo.chemi.muni.cz by aragorn.ics.muni.cz with SMTP id AA07380 (5.67a8/IDA-1.4.4 for ); Sat, 10 Feb 1996 16:53:58 +0100 Received: (from czernek@localhost) by bilbo.chemi.muni.cz (8.7.1/8.7.1) id QAA24919; Sat, 10 Feb 1996 16:54:07 +0100 (MET) From: Jiri Czernek Message-Id: <199602101554.QAA24919@bilbo.chemi.muni.cz> Subject: Re: Turbomole basis functions To: sschulz@chemie.fu-berlin.de (Stefan Schulz) Date: Sat, 10 Feb 1996 16:54:06 +0100 (MET) Cc: chemistry@www.ccl.net In-Reply-To: from "Stefan Schulz" at Feb 10, 96 03:16:35 pm X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear Mr. Schulz and the Netters, In the Turbomole 2.3 manual on p. 8-28 one can read: "... bp This command is used to toggle between the 5d/7f (default) representation of d and f basis functions and 6d/10f representation. ...", and in the manual of Turbomole 95.0/3.0.0 on pages E-25 and E-26: "... Basis_Type Options (select one): auto (default) 5d/7f 6d/10f ... Where the actions of the options are: auto: Use 5d/7f for all basis sets except those Pople-type basis sets for which 6d/10f is the standard (i.e., 3-21G, ... 5d/7f: Use the pure 5d and &f representations. 6d/10f: Use the unprojected Cartesian 6d and 10f representations. ..." I of course don't know which switch used Greer & al. in their calculations :-) Cordially , czernek@chemi.muni.cz