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



 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