From chemistry-request # - at - # ccl.net Fri Jun 10 16:46:00 2005 Received: from mail.pomona.edu (exchange1.campus.pomona.edu [134.173.71.128]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5AKjvCO003161 for ; Fri, 10 Jun 2005 16:45:58 -0400 X-MimeOLE: Produced By Microsoft Exchange V6.5.7226.0 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C56DFD.6471E525" Subject: RE: Defining orbitals Date: Fri, 10 Jun 2005 13:45:52 -0700 Message-ID: <658E70C89419784380590FDD04A1D91801B0DDFF..at..EVSFACULTYSTAFF.campus.pomona.edu> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Defining orbitals Thread-Index: AcVtf9T6jOK0I4jOThiRt9csA1EDMgAfTfIg From: "Wayne Steinmetz" To: X-Spam-Status: No, score=0.9 required=5.0 tests=FROM_ENDS_IN_NUMS, HTML_MESSAGE,HTML_TEXT_AFTER_BODY,HTML_TEXT_AFTER_HTML autolearn=no version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net This is a multi-part message in MIME format. ------_=_NextPart_001_01C56DFD.6471E525 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable The electrons belong to the entire atom and are not constrained to any orbital. One uses orbitals to construct the wave function. One must be sure that the set of orbitals, i.e. the basis set, is sufficiently flexible to describe completely the molecular species. You are dealing with an atomic species so a polarization basis set is probably not needed. =20 Wayne E. Steinmetz Carnegie Professor of Chemistry Woodbadge Course Director Chemistry Department Pomona College 645 North College Avenue Claremont, California 91711-6338 USA phone: 1-909-621-8447 FAX: 1-909-707-7726 Email: wsteinmetz..at..pomona.edu WWW: pages.pomona.edu/~wsteinmetz =20 -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request..at..ccl.net] On Behalf Of Christopher Thompson Sent: Thursday, June 09, 2005 6:09 PM To: chemistry..at..ccl.net Subject: CCL:Defining orbitals =20 Gday,=20 =20 I would like to do an MP2 calc on a Li- species in triplet state.=20 =20 With one electron in the s orbital and one in a p orbital,=20 how can you constrain the electron to say the px orbital?=20 =20 Cheers,=20 cdth..at..unimelb.edu.au=20 =20 Christopher Thompson=20 Laser Spectroscopy Group=20 School of Chemistry=20 University of Melbourne=20 ------_=_NextPart_001_01C56DFD.6471E525 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

The electrons belong to the entire atom and are not constrained to any = orbital. One uses orbitals to construct the wave function. One must be sure = that the set of orbitals, i.e. the basis set, is sufficiently flexible to = describe completely the molecular species. You are dealing with an atomic = species so a polarization basis set is probably not needed.

Wayne E. = Steinmetz

Carnegie Professor of = Chemistry

Woodbadge Course = Director

Chemistry = Department

Pomona College

645 North College = Avenue

Claremont, California = 91711-6338

USA

phone: = 1-909-621-8447

FAX: = 1-909-707-7726

Email: = wsteinmetz..at..pomona.edu

WWW: = pages.pomona.edu/~wsteinmetz

-----Original = Message-----
From: Computational = Chemistry List [mailto:chemistry-request..at..ccl.net] On Behalf Of Christopher Thompson
Sent: Thursday, June 09, = 2005 6:09 PM
To: chemistry..at..ccl.net
Subject: CCL:Defining = orbitals

Gday,

I would like to do an MP2 calc on a Li- = species in triplet state.

With one electron in the s orbital and one in = a p orbital,

how can you constrain the electron to say the = px orbital?

Cheers,

cdth..at..unimelb.edu.au

Christopher = Thompson

Laser = Spectroscopy Group

School of = Chemistry

University of = Melbourne

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