From chemistry-request "-at-" server.ccl.net Fri Jan 11 04:02:09 2002 Received: from ccusv8.unical.it ([160.97.7.8]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0B925I15384 for ; Fri, 11 Jan 2002 04:02:07 -0500 Received: from giorgio (chpcrs5.chimica.unical.it [160.97.42.131]) by ccusv8.unical.it (8.11.2/8.11.2) with SMTP id g0B8jer21126 for ; Fri, 11 Jan 2002 09:45:41 +0100 X-RAV-AntiVirus: This e-mail has been scanned for viruses on host: ccusv8.unical.it Message-ID: <008601c19a7f$5d9d5280$832a61a0 ":at:" chimica.unical.it> From: "Giorgio De Luca" To: "ccl chemistry" Subject: Jaguar info Date: Fri, 11 Jan 2002 10:07:15 +0100 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0083_01C19A87.BED3D260" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 This is a multi-part message in MIME format. ------=_NextPart_000_0083_01C19A87.BED3D260 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable I would like to know some informations about jaguar 4.0 quantum code. In particular, I saw in the web site that the basis set used are: * STO-3G, 3-21G, 4-21G, 6-21G, 4-31G, 6-31G, 6-311G, D95V, D95, = MSV, cc-pVDZ, and cc-pVTZ basis sets, including f functions, with = polarization and diffuse function options=20 but is it possible to use other basis functions like gaussian basis = functions? That is, by indroducing the coeff. and exp. in the input = file.=20 Any other information, about the code, is welcome. Thank you very much=20 GDL=20 ------=_NextPart_000_0083_01C19A87.BED3D260 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

I would like to know some informations about = jaguar 4.0=20 quantum code.

In particular, I saw in the web site that the = basis set=20 used are:

*	STO-3G, 3-21G, 4-21G, 6-21G, 4-31G, 6-31G, = 6-311G,=20 D95V, D95, MSV, cc-pVDZ, and cc-pVTZ basis sets, including f = functions,=20 with polarization and diffuse function=20 options

but is it possible to use other basis functions = like=20 gaussian basis functions? That is, by indroducing the coeff. and=20 exp. in the input file.

Any other information, about the code, is=20 welcome.

Thank you very much

GDL

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