VMD-L Mailing List

From: aravind chandrasekaran (gandhiaravind_at_gmail.com)
Date: Thu May 02 2013 - 10:26:06 CDT

In step 6 (bond calculation), we need to upload the .chk file and specify
the output gaussian file to write a gaussian input job file. Upon doing it
(following all steps as per tutorial till step 5), the gaussian file reads
the following,
*******
%chk=C:/Users/Aravind/Desktop/prld-hess.chk
%nproc=4
%mem=4
# MP2/6-31G* Geom=(AllCheck,NewRedundant) Freq NoSymm Pop=(ESP,NPA)
IOp(6/33=2,7/33=1) SCF=Tight

Which literally means an empty gaussian file with just file headers. Is
this an error or can we proceed with the hessian calculation with this
file?
Thanks,
Regs
,
AC.