I am trying to follow Kutateladze protocol for relativistic force field calculation (10.1021/acs.joc.5b00619). In the supporting information, a typical input file is given which I used with very minor modification (see below). The computation is working until the last link where I receive the following error message. Can someone help me?
________________
Input
--------------------------
%nprocShared=16
%mem=16GB
%chk=my_molecule.chk
#t b3lyp/6-31G* opt pop=nbo
GEOMETRY OPTIMIZATION STEP
0 1
< geometry specification>
--Link1--
%nprocShared=16
%mem=16GB
%chk=my_molecule.chk
#t mPW1PW91/6-311+G(d,p) nmr guess=read geom=check
CHEM SHIFTS
0 1
--Link1--
%nprocShared=16
%mem=16GB
%chk=my_molecule.chk
#t b3lyp/gen nmr=(FCOnly,ReadAtoms) int=nobasistransform geom=check guess=read
FERMI CONTACTS WITH DU8
0 1
@/path/du8.gbs
atoms=H
_________________
output
----------------------------
No atoms chosen for CPHF.
Error termination via Lnk1e in /opt/software/gaussian/g16.a03/l1002.exe at Sat Sep 15 13:47:43 2018.
Thank you very much Bojidarka.
Yes, that's a solution, and it is working. But what if I want to compute the coupling constant for H's only? Do I have to understand there is a bug in Gaussian 16 ?
Mr. Lavoie,
No, there is not, but can you provide an example of Gaussian input with a simple molecule?
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