From chemistry-request {*at*} server.ccl.net Mon Feb 5 07:55:44 2001 Received: from mail.takas.lt (srvr3.telecom.lt [212.59.0.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f15Cthw18113 for ; Mon, 5 Feb 2001 07:55:43 -0500 Received: from julius (dialup166.vln.takas.lt [212.59.14.174]) by mail.takas.lt (8.9.1/8.9.0) with SMTP id OAA2081844 for ; Mon, 5 Feb 2001 14:55:41 +0200 (GMT+0200) Message-ID: <000e01c08f7b$4d114260$ae0e3bd4 -A_T- ktl.mii.lt.lorka.ktl.mii.lt> From: "Olegas Eicher-Lorka" To: Subject: Gaussian Raman Intensities in Solution Date: Mon, 5 Feb 2001 14:55:22 +0100 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_000B_01C08F83.AA4043C0" 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_000B_01C08F83.AA4043C0 Content-Type: text/plain; charset="x-user-defined" Content-Transfer-Encoding: quoted-printable We're using G98W to model a system in the gas phase and in solution. But = because we're using a DFT (B3LYP) Raman intensities are calculated but = they can't be calculated when using solvation models. We've tried = firstly calculating the SCRF (Cosmo) and then using the = Field=3DCheckpoint command and then calcuating the Raman intensities but = we got very different peak positions when compared. Can anyone help, or = is there a better way? Also when using the Freqchk.exe facility, and not requesting the = Hyperchem *.scr file, the output is put to screen but we've found it = inaccessible, how do we access the data, or save it to a file? Thanks very much! Dr. Olegas Eicher-Lorka Institute of Chemistry Akademijos 7 e-mail: lorka -A_T- takas.lt tel.: +(370-)2-729372 ------=_NextPart_000_000B_01C08F83.AA4043C0 Content-Type: text/html; charset="x-user-defined" Content-Transfer-Encoding: quoted-printable

We're using G98W to model a system in the gas phase and in = solution. But=20 because we're using a DFT (B3LYP) Raman intensities are calculated but = they=20 can't be calculated when using solvation models. We've tried firstly = calculating=20 the SCRF (Cosmo) and then using the Field=3DCheckpoint command and then = calcuating=20 the Raman intensities but we got very different peak positions when = compared.=20 Can anyone help, or is there a better way?

Also when using the Freqchk.exe facility, and not requesting the = Hyperchem=20 *.scr file, the output is put to screen but we've found it inaccessible, = how do=20 we access the data, or save it to a file?

Thanks very much!

Dr. Olegas Eicher-Lorka
Institute of Chemistry
Akademijos=20 7
e-mail: lorka[ AT ]takas.lt
tel.:=20 +(370-)2-729372

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