Subject: about adf

From: "Luo Yi" <[email-masked]>
Date: Sat, 30 Jun 2001 03:34:46 +0900

Dear Sir:

I think I need your help because of my  deficient ADF experience. I have
performed NMR calculation of zeolite cluster (12 atom). Only selected one Al
atom nucleu , could you tell me how to get the chemistry shift ( experiment
value 50-60 ppm for Al-27))and the related intensity from  the output file.
the attachment is one part of output file which gave me the following
message.
 *********** W A R N I N G **************
              For a frozen core calculation, the scale
              factor is currently incorrect!

How to select the proper scale factor for frozen core calculation?

I hope your response at your convenience.

Sincerly yours

===============================================
Mr.  Yi    Luo
Department of Materials Chemistry
Graduate School of Engineering, Tohoku University
Aoba-yama 07, Sendai 980-8579, Japan
E-mail: [email-masked]
===============================================

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From: Serguei Patchkovskii <[email-masked]>
Date: Sat, 30 Jun 2001 11:19:03 -0600 (MDT)

>               factor is currently incorrect!

This warning message appears if you use Scaled ZORA in conjunction
with frozen cores. It should only affect the absolute shielding
values, and should cancel out in chemical shifts. If you wish, you
can disable scaling of the ZORA orbital energies, by adding 'NOSCL'
to the options list of the CALC subkey, in the NMR input keyblock.

Please direct ADF-related questions to the ADF users group mailing
list, see http://www.scm.com/adflist.html

/Serge.P

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