[adf-list]使用nmr的g因子计算中的问题

Yizhe Dai. 15YD9在Queensu.ca.
周三月24日02:34:12 Cest 2018

Dear José,


It should be u1k, not ulk. Hope it solves your problem(^_^)


Cheers

________________________________
From: ADFlist <adflist-bounces at scm.com> on behalf of José Carlos Conesa <jcconesa at icp.csic.es>
Sent: October 23, 2018 2:13:21 PM
To: adflist at scm.com
Subject: [adf-list]使用nmr的g因子计算中的问题 

Dear all,

I try to make a g-factor calculation. After having carried out a scf run
(including geometry optimization) using B3LYP functional, and generated
TAPE21 and TAPE10 files, I run the nmr program with this input file:

nmr
  gfactors
  ulk best
  calc all
  out iso tens
end
end input

Then the NMR program after completing a SCF run stops with this message:

   ERROR DETECTED: Invalid keyword in input

What is wrong? The nmr input file is exactly the same as in one of the
examples.

Best regards,

--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Madrid, Spain
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