projecting small basis onto larger one

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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.

Forum Vet
Threads 10
Posts 1643
Question answered in another thread
See
http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id3547


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