Dear all,

Helene Dinsdale wrote:

> When performing an NMR calculation on PH2F using the input given
> below, the output only gives me analysis of the MO contributions, U1K
> values etc for the P chemical shift and not contributions to the H or
> F shifts, (although it gives shielding tensor values for all nuclei).
>
> NMR
> OUT ALL ISO
> U1K BEST
> ANALYSIS MAXMEMORYUSAGE 960
> End
>
> Does anyone know how to make the output print MO contributions for all
> nuclei?

If one uses the ANALYSIS key in the nmr program, the u1 coefficients are
given that are due to the external magnetic field,
which do not depend on a particular nucleus.
In the output information is given about the matrix elements
of the nuclear magnetic field, which should be different for each
nucleus, however, they are given
on AO basis, if one uses the keyword OUT, see
also http://www.scm.com/Doc/Doc2004.01/Properties/page49.html

As an alternative one can use the epr program, which can also do an NMR
calculation (non-relativistic, scalar relativistic Pauli).
This program has more analysis options: it also gives the contributions
to the shielding tensor for each occupied-virtual pair
in case of the paramagnetic shielding, and contributions from the
occupied orbitals for the diamagnetic shielding.

Best regards,
Erik van Lenthe
----------------------------------------------------------------------
Dr. Erik van Lenthe, Scientific Computing & Modelling NV
Vrije Universiteit, Theoretische Chemie, De Boelelaan 1083
1081 HV Amsterdam, The Netherlands
Phone: +31 20 44 47625 FAX: +31 20 44 47629
e-mail: vanlenthe@scm.com WWW: http://www.scm.com
----------------------------------------------------------------------

 
Received on 2004-11-22 15:09:21