On Sat, Apr 11, 2009 at 3:34 AM, luisfer**
http://edu.xunta.es"
target="_blank">edu.xunta.es
<owner-chemistry*o*ccl.net> wrote:
Sent to CCL by: [luisfer|,|edu.xunta.es]
Dear Sarah.
An example of input file for NMR calculatios can be as:
%chk= ...
%mem= ... mb
%nproc= ...
# nmr=( {nmr-method},spinspin,mixed) rb3lyp/6311++G(3df,3pd)
charge multiplicity
atom 1 x1 y1 z1
atom 2 x2 y2 z2
.
.
.
atom n xn yn zn
atom 1 atomic mass of 1
atom 2 atomic mass of 2
. .
.
. .
.
. .
.
atom n atomic mass of n
I hope it can help you.
Best regards.
===============================
Luis F. R. Vázquez
Real Sociedad Española de Química
Grupo de Física Atómica y Molecular
Rúa Tornos, 21, piso 3
15007 A Coruña-GALICIA-SPAIN
Tel. +34676300472
Correo-e luisfer*o*edu.xunta.es
===============================
----- Mensaxe orixinal -----
De: "Sharan sara180681^gmail.com" <owner-chemistry*o*ccl.net>
Data: Venres, Abril 10, 2009 6:51 am
Asunto: CCL:G: Please Help me NMR INPUT FILE FOR GAUSSAIN 03
> Dear Friends
>
> I am new to Gaussian i am doing my research
> in spectroscopy investigation using Gaussian. I am struck in giving
> NMRinput file for Gaussian.
>
> 1) How to specify the isotopes
> 2) How to change the solvents for NMR
>
> I don't know how to specify these requirements while giving NMR
> Input. Is
> there somebody to give hand to my problem , it will helpful for me...
>
> Advance thanks
> --
> SARAVANAN.I
> Jr. Scientist Chemoinformatics
>
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