Dear Forum,
I am having some problems projecting a smaller basis set onto a larger one:
First, I run an SCF calculation with a smaller basis set (6-311G** in this case), which produces a file, which I have called:
imidOOH_htrans_uccsdt_nwchem_scf.movecs
Then I have the following directive in my input file:
vectors input project "6-311G**" imidOOH_htrans_uccsdt_nwchem_scf.movecs
However when this runs NWChem doesn't recognize the keyword "project" instead it thinks that it is a directive of the form:
vectors input "filename" output "filename"
my output shows this here:
ao basis = "ao basis"
functions = 312
atoms = 16
alpha electrons = 31
beta electrons = 30
charge = 0.00
wavefunction = UHF
input vectors = project
output vectors = /home/gpw501/tryptophan/oxidation/imid/h_transfer//imidOOH_htrans_uccsdt_nwchem_lrg_proj.movecs
use symmetry = F
symmetry adapt = F
Obviously this doesn't work becuase I have no file called "project"
So my question is what is the correct syntax for this? The current directive I have has been taken directly from the NWchem documentation:
Example 3:
vectors input project "small basis" small.movecs
This directive will cause the calculation to start from vectors in the file "small.movecs" which are in a basis named "small basis". The output vectors will be written to the default file "<file_prefix.movecs>".
Is it because I am using an incorrect version? -->
nwchem branch = 6.3
nwchem revision = 24277
ga revision = 10379
Thanks in advance.
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