# CCL: about spinspin and mixed for pseudo potential in NMR calculation

*From*: "Yesu Feng" <immanuelsvera---gmail.com>
*Subject*: CCL: about spinspin and mixed for pseudo potential in NMR
calculation
*Date*: Thu, 29 Mar 2012 22:00:09 -0400

Sent to CCL by: "Yesu Feng" [immanuelsvera[]gmail.com]
Dear all,
I am using nmr=(giao,spinspin,mixed) b3lyp/genecp scf=tight integral=
(grid=ultrafine) to perform a mixed two step calculation of j couplings. The
system has a Pt atom, for which I use pseudo potential, so the input goes
like:
#p nmr=(giao,spinspin,mixed) b3lyp/genecp scf=tight integral=(grid=ultrafine)
.......
0 1
molecule structure
-C -H -O -N
6-311+G(d,p)
****
-Pt
lanl2dz
****
-Pt
F 1 1.00
0.9930000000D+00 0.1000000000D+01
****
-Pt
lanl2dz
and the output error is
Pseudo-potential data read from chk file.
Unrecognized value of NGIC in SetDat.
Error termination via Lnk1e in /home/dbchem/mapete/chem/g09-A.02-ifort-
static/g09/l301.exe at Wed Mar 28 23:04:04 2012.
it seems the second step goes wrong when trying to read pseudo potential from
the chk file. Has anyone encountered the similar problem? thank you very
much!
Immanuel