From owner-chemistry@ccl.net Thu Apr 28 03:38:01 2016 From: "Reeta Felscia felsciadavidphy.:.gmail.com" To: CCL Subject: CCL:G: Second order Hyperpolarizability Message-Id: <-52156-160428033537-30290-gudE4JFXe12f0DzAWKT3gQ#server.ccl.net> X-Original-From: "Reeta Felscia" Date: Thu, 28 Apr 2016 03:35:36 -0400 Sent to CCL by: "Reeta Felscia" [felsciadavidphy|,|gmail.com] Hi all, I want to calculate second order hyperpolarizability for my systems in gaussian09. So, for trial, I've optimized one particular molecule with the keyword Polar=(DCSHG,Cubic) CPHF=RdFreq. It was successfully optimized. But I don't know the standard order of printed gamma values.please help me how to take gamma values from the output... Thank you From owner-chemistry@ccl.net Thu Apr 28 08:35:01 2016 From: "Alessandro Corozzi alessandro.corozzi]-[gmail.com" To: CCL Subject: CCL:G: Second order Hyperpolarizability Message-Id: <-52157-160428050151-27735-z8IrXOTAUBlwVEMiamJnNQ[]server.ccl.net> X-Original-From: Alessandro Corozzi Content-Type: multipart/alternative; boundary="Apple-Mail=_99F0395B-D455-4669-B681-D253523B0245" Date: Thu, 28 Apr 2016 11:01:40 +0200 Mime-Version: 1.0 (Mac OS X Mail 9.2 \(3112\)) Sent to CCL by: Alessandro Corozzi [alessandro.corozzi|,|gmail.com] --Apple-Mail=_99F0395B-D455-4669-B681-D253523B0245 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Dear Reeta, as far as I remember (it is more or less a decade that I don=E2=80=99t = play with gaussian) you can find what you need in the log file. Look for (grep for): "Hexadecapole moment=E2=80=9D With my best regards, Alessandro Corozzi. > On 28 Apr 2016, at 09:35, Reeta Felscia felsciadavidphy.:.gmail.com = wrote: >=20 >=20 > Sent to CCL by: "Reeta Felscia" [felsciadavidphy|,|gmail.com] > Hi all, =20 > I want to calculate second order hyperpolarizability for my = systems in=20 > gaussian09. So, for trial, I've optimized one particular molecule with = the=20 > keyword Polar=3D(DCSHG,Cubic) CPHF=3DRdFreq. > It was successfully optimized. But I don't know the standard order of=20= > printed gamma values.please help me how to take gamma values from the=20= > output... =20 > Thank you >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 Alessandro Corozzi, PhD. e-mail: alessandro.corozzi-x-gmail.com Mobile: +393336030261 Home: +390586894767=20 Via dell'indipendenza, 77 57126 Livorno (IT) --Apple-Mail=_99F0395B-D455-4669-B681-D253523B0245 Content-Type: multipart/related; type="text/html"; boundary="Apple-Mail=_57C8EF22-758D-4C00-9B90-89F53A3E0735" --Apple-Mail=_57C8EF22-758D-4C00-9B90-89F53A3E0735 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8
Dear Reeta,

as far as I remember (it is more or = less a decade that I don=E2=80=99t play with gaussian) you can find what = you need in the log file.

Look for (grep for): "Hexadecapole moment=E2=80=9D

With my best = regards,

Alessandro Corozzi.

On 28 Apr 2016, at 09:35, Reeta = Felscia felsciadavidphy.:.gmail.com <owner-chemistry-x-ccl.net> wrote:


Sent to CCL by: "Reeta  Felscia" [felsciadavidphy|,|gmail.com]
Hi = all,  
    I want to calculate = second order hyperpolarizability for my systems in
gaussian09. So, for trial, I've optimized one particular = molecule with the
keyword Polar=3D(DCSHG,Cubic) =  CPHF=3DRdFreq.
 It was successfully optimized. = But I don't know the standard order of
printed gamma = values.please help me how to take gamma values from the
output...  
=             &n= bsp; Thank you



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Alessandro Corozzi, = PhD.

e-mail: alessandro.corozzi-x-gmail.com
Mobile: +393336030261
Home: +390586894767 

Via dell'indipendenza, 77
57126 Livorno (IT)




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