HI!
I am new at NWCHEM and i have been running some tests on optimizing and running numerical frequencies with frozen atoms. And surprizingly I get very different results ( different frequencies) if I do the following:
CASE A:
A1. i generate a file.nw in which I specify geometry, charge basis set, active list ... and I put task dft optimize.
A2. I restart the calculation using the restart keyword and put task dft frequencies numerical
CASE B:
B1. I submit a job with the same molecule and all but I put both dft optimize and dft frequencies numerical in the same .nw, the frequency calculation didn't finish
B2. I restart the frequency calculation using restart.
I have pasted the .nw input files below ... could somebody tell me what is wrong? or what am I missing? is there some information I have to always put in the input file even if I restart the calculation?
Thanks!
A1----------------
echo
start b-optimizefroz
title 'b-optimizefroz'
charge 0
geometry units angstrom noautoz nocenter noautosym
C -0.86999022 -0.43499511 0.00000000
end
basis
H library def2-tzvp
N library def2-tzvp
C library def2-tzvp
end
driver
maxiter 200
end
dft
iterations 200
xc cpbe96
mulliken
direct
end
set geometry:actlist 14:25
task dft optimize
A2----------------
echo
restart b-optimizefroz
title 'b-optimizefroz'
task dft freq numerical
B1----------------
the same as A1 plus :
task dft freq numerical
B2----------------
echo
restart b-optimizefroz-freq
title 'b-optimizefroz'
charge 0
basis
H library def2-tzvp
N library def2-tzvp
C library def2-tzvp
end
driver
maxiter 200
end
dft
iterations 200
xc cpbe96
mulliken
direct
end
set geometry:actlist 14:25
task dft freq numerical
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