From owner-nwchem-users@emsl.pnl.gov Wed Jan 10 07:43:23 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l0AFhMqh001603 for ; Wed, 10 Jan 2007 07:43:23 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l0AFhMbI001602 for nwchem-users-outgoing-0915; Wed, 10 Jan 2007 07:43:22 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: i="4.13,168,1167638400"; d="scan'208,217"; a="11408984:sNHT43363152" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C734CE.0D5BDAEE" Subject: RE: [NWCHEM] Basis Set Reference Guide Date: Wed, 10 Jan 2007 07:43:19 -0800 Message-ID: In-Reply-To: <75FA4400DD7A904A9014736B7941597D7D047F@IN1CPLVEX002.in1.ad.innovene.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] Basis Set Reference Guide Thread-Index: Acc0ytenWLpVlErNQfKj19vuC7c/xAAAyYww From: "Palmer, Bruce J" To: "Golab, Joseph T" , X-OriginalArrivalTime: 10 Jan 2007 15:43:19.0959 (UTC) FILETIME=[0D9C1A70:01C734CE] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------_=_NextPart_001_01C734CE.0D5BDAEE Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Joe, =20 If you open up the Basis Set Tool in Ecce, select a basis and then hit the Details... button, it will bring up documentation on the basis set. =20 Bruce Palmer ________________________________ From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Golab, Joseph T Sent: Wednesday, January 10, 2007 7:20 AM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] Basis Set Reference Guide NWChem Users:=20 Is there a basis set reference guide in either the NWChem or ECCE documentation or web site?=20 For example, is the reference used for the standard "STO-3G" basis set in NWChem listed somewhere that is easily accessible? (Please don't answer "the library" or "science direct" -- you know what I mean :). Obviously for STO-3G it's pretty simple ... but I wonder about the "... cc-pVTZ ..." type basis sets or even more esoteric the "d-aug-cc-pVQZ" under Diffuse functions. Thanks!=20 Joe=20 _________________________________________=20 Joseph T. Golab=20 Molecular Modeling & Simulation Scientist=20 INEOS Technologies, Nitriles R&D=20 Phone: +1 (630) 420-5063=20 Cell: +1 (630) 336-0063=20 Email: Joseph.Golab@ineos.com=20 ______________________________________________________________________ This email has been scanned by the MessageLabs Email Security System. For more information please visit http://www.messagelabs.com/email=20 ______________________________________________________________________ ------_=_NextPart_001_01C734CE.0D5BDAEE Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Basis Set Reference Guide
Joe,
 
If you open up the Basis Set Tool in Ecce, = select a basis=20 and then hit the Details... button, it will bring up documentation on = the basis=20 set.
 
Bruce=20 Palmer

From: = owner-nwchem-developers@emsl.pnl.gov=20 [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Golab, = Joseph=20 T
Sent: Wednesday, January 10, 2007 7:20 AM
To:=20 nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] Basis Set = Reference=20 Guide

NWChem Users:

Is there a basis set reference = guide in=20 either the NWChem or ECCE documentation or web site?

For example, is the reference = used for the=20 standard "STO-3G" basis set in NWChem listed somewhere that is easily=20 accessible?  (Please don't answer "the library" or "science direct" = -- you=20 know what I mean :).

Obviously for STO-3G it's pretty = simple … but=20 I wonder about the "… cc-pVTZ …" type basis sets or even = more esoteric the=20 "d-aug-cc-pVQZ" under Diffuse functions.

Thanks!

  Joe =
_________________________________________=20
Joseph T. Golab
Molecular Modeling & Simulation = Scientist=20
INEOS Technologies, Nitriles = R&D=20
Phone: +1 (630) 420-5063 =
Cell:  +1 (630) 336-0063 =
Email: Joseph.Golab@ineos.com=20


_________________________________________________________________= _____
This=20 email has been scanned by the MessageLabs Email Security System.
For = more=20 information please visit http://www.messagelabs.com/email=20
_____________________________________________________________________= _
------_=_NextPart_001_01C734CE.0D5BDAEE--