I want to use CCSD(T) and wPBEh methods to calculate the thermalchemical properties of my molecules. For the CCSD(T), My root line is
%nprocshared=4
%nprocshared=4
%mem=28GB
%chk=PA2-CF-C.chk
#p opt(z-matrix) freq ccsd(t)/cc-pVDZ temperature=293.15 scf=(qc,tight) geom=connectivity
The error is
** ERROR IN INITNF. NUMBER OF VARIABLES (108) **
** INCORRECT (SHOULD BE BETWEEN 1 AND 50) **
And for the wPBEh method, my root line is
#p opt freq wPBEh/cc-pVDZ temperature=293.15 scf=(qc,tight) geom=conne
ctivity
The error is
QPErr --- An ambiguous keyword was detected.
I hope there is someone could identify the problem of my root line and suggest a right way to write it. Thank you so much!
Hi muxue,
I don't know if in the input that you have reported there is a mistake but the double line %nprocshared=4 is an input error. Only is needed one word for the number of processor.
Hi Giuseppe,
Thanks for your answer, but I am sure this is not the problem. I am expecting some input examples for running the job with CCSD(T) and wPBEh.
Best,
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