From owner-chemistry@ccl.net Sat Oct 7 11:12:00 2017 From: "Mehboob Alam mehboob.cu ~~ gmail.com" To: CCL Subject: CCL:G: TDDFT Message-Id: <-53034-171007030453-23944-hzCUM/j4bSjDwyhwPGmofA(!)server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary="001a113fdf54ade0b0055aef921a" Date: Sat, 7 Oct 2017 09:04:07 +0200 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu###gmail.com] --001a113fdf54ade0b0055aef921a Content-Type: text/plain; charset="UTF-8" Hello Harsha, Add iop(6/22=-14) this to your route section and try. You can get the explanation here . Best wishes Mehboob Dr. Md. Mehboob Alam Post-Doctoral Researcher Department of Chemistry UiT The Arctic University of Norway PostDoc Supervisor - Prof. Kenneth Ruud On Fri, Oct 6, 2017 at 8:16 PM, HARSH BHATIA hb976,+,snu.edu.in < owner-chemistry{}ccl.net> wrote: > > Sent to CCL by: "HARSH BHATIA" [hb976]_[snu.edu.in] > I am trying to do the NTO calculations through gaussian09, but every time > the jobs are getting normally terminated but at the end of the job, each > time I am getting the following message: > This type of calculation cannot be archived. > > The command given by me in the root section is: > #P wB97XD/3-21G Geom=AllCheck Guess=(Read,Only) > Density=(Check,Transition=44) Pop=(Minimal,NTO,SaveNTO) > > Please help > > hb976 .. snu.edu.in> > > --001a113fdf54ade0b0055aef921a Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hello Harsha,

Add=C2=A0iop(6/22=3D-14)=C2=A0this to your route section and try. Y= ou can get the explanation here.

Best wishes
Mehboob
=

Dr. Md. Mehboob Alam
<= /div>
Post-Doctoral Researcher
Department of Chemist= ry
UiT The Arctic University of Norway
PostDoc Supervisor - Prof. Kenneth Ruud

On Fri, Oct 6, 2017 at 8:16 PM, HARSH BHATIA= hb976,+,snu.edu.in <= ;owner-chemist= ry{}ccl.net> wrote:

Sent to CCL by: "HARSH=C2=A0 BHATIA" [hb976]_[snu.edu.in]
I am trying to do the NTO calculations through gaussian09, but every time t= he jobs are getting normally terminated but at the end of the job, each tim= e I am getting the following message:
This type of calculation cannot be archived.

The command given by me in the root section is:
#P wB97XD/3-21G Geom=3DAllCheck Guess=3D(Read,Only) Density=3D(Check,Transi= tion=3D44) Pop=3D(Minimal,NTO,SaveNTO)

Please help

hb976 .. snu.edu.in



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