17 September 2018 3 7K Report

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.

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