<= /div>

Counterpoise: doing DCBS calculation for fragment = =C2=A0 1 NewBq=3DT

=C2=A0NInts<0 in InToWP.

I have been never getting this while not reading CHK = file.

What does the error mean, ple= ase?

--047d7b8743f8c95a0d0511de8dc1-- From owner-chemistry@ccl.net Sun Mar 22 19:33:00 2015 From: "ggotelli=-=kaliumtech.com" To: CCL Subject: CCL:G: Gaussian IR frequency calculation Message-Id: <-51175-150322192104-30141-dJ8a2gwrjCrNKZf9eB1NGQ::server.ccl.net> X-Original-From: Content-Language: es Content-Type: multipart/alternative; boundary="----=_NextPart_000_0022_01D064DD.B847FD20" Date: Sun, 22 Mar 2015 20:21:01 -0400 MIME-Version: 1.0 Sent to CCL by: [ggotelli=-=kaliumtech.com] This is a multipart message in MIME format. ------=_NextPart_000_0022_01D064DD.B847FD20 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Andr=C3=A9, Thanks for your adviceI Regards Gustavo Gotelli Polymer Development =20 De: owner-chemistry+ggotelli=3D=3Dkaliumtech.com(~)ccl.net = [mailto:owner-chemistry+ggotelli=3D=3Dkaliumtech.com(~)ccl.net] En nombre = de Andr=C3=A9 Farias de Moura moura_-_ufscar.br Enviado el: s=C3=A1bado, 21 de marzo de 2015 15:38 Para: Gotelli, Gustavo A Asunto: CCL:G: Gaussian IR frequency calculation =20 not really a Gaussian issue, the frequencies from the standard harmonic = oscillator model need to be scaled. Scaling factor depend on your choice = of basis set and level of theory, so you need to find out if anybody has = ever published a scaling factor for your specific choices = (rb3lyp/6-311++g(d,p)), otherwise you have to obtain the proper factor = by yourself. for the unrestricted case, take a look at: J. Phys. Chem. = A, 2005, 109 (12), pp 2937=E2=80=932941, for instance. =20 best =20 Andr=C3=A9 =20 On Sat, Mar 21, 2015 at 12:46 PM, Gustavo A Gotelli = ggotelli*|*kaliumtech.com wrote: Sent to CCL by: "Gustavo A Gotelli" [ggotelli- -kaliumtech.com] Hi all! I'm using G03W for doing an IR frequency calculation using the 6-311g = basis set, # opt freq rb3lyp/6-311++g(d,p) pop=3Dsavemixed geom=3Dconnectivity = scf=3Dtight The problem is that results are far from experimental data, with differences around 300/400 cm-1 between calculated and experimental = peaks. I guess is because I'm using wrong parameters, perhaps the basis set. Can somebody suggest how to get results that better fits experimental = data? Thanks in advance Gustavo -=3D This is automatically added to each message by the mailing script = =3D-

Dear Andr=C3=A9,

Thanks for your = adviceI

Regards
Gustavo = Gotelli

Polymer = Development

=

De: = owner-chemistry+ggotelli=3D=3Dkaliumtech.com(~)ccl.net = [mailto:owner-chemistry+ggotelli=3D=3Dkaliumtech.com(~)ccl.net] En = nombre de Andr=C3=A9 Farias de Moura moura_-_ufscar.br
Enviado = el: s=C3=A1bado, 21 de marzo de 2015 15:38
Para: Gotelli, = Gustavo A
Asunto: CCL:G: Gaussian IR frequency = calculation

not = really a Gaussian issue, the frequencies from the standard harmonic = oscillator model need to be scaled. Scaling factor depend on your choice = of basis set and level of theory, so you need to find out if anybody has = ever published a scaling factor for your specific choices (rb3lyp/6-311++g(d,p)), otherwise you have to = obtain the proper factor by yourself. for the unrestricted case, take a = look at: J. Phys. Chem. A, 2005, 109 (12), pp 2937=E2=80=932941, = for instance.

best

Andr=C3=A9

On Sat, = Mar 21, 2015 at 12:46 PM, Gustavo A Gotelli ggotelli*|*kaliumtech.com <owner-chemistry|,|ccl.net> = wrote:

Sent to CCL by: "Gustavo A = Gotelli" [ggotelli- -kaliumtech.com]
Hi all!

I'm using G03W = for doing an IR frequency calculation using the 6-311g = basis
set,
# opt freq rb3lyp/6-311++g(d,p) pop=3Dsavemixed = geom=3Dconnectivity scf=3Dtight

The problem is that results are = far from experimental data, with
differences around 300/400 cm-1 = between calculated and experimental peaks.
I guess is because I'm = using wrong parameters, perhaps the basis set.
Can somebody suggest = how to get results that better fits experimental data?

Thanks in = advance
Gustavo

-=3D This is automatically added to = each message by the mailing script =3D-<br

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-- =

_____________

Prof. Dr. = Andr=C3=A9 Farias de Moura
Department of Chemistry
Federal = University of S=C3=A3o Carlos
S=C3=A3o Carlos - Brazil
phone: = +55-16-3351-8090

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