<p>The Tensor Contraction Engine (TCE) component of NWChem needs to be configured to output Broombridge files (the <code>quasar</code> component of NWChem, documented at <a href="https://github.com/nwchemgit/nwchem/tree/master/contrib/quasar" rel="nofollow noreferrer"><code>contrib/quasar/README.md</code></a> in the <a href="https://github.com/nwchemgit/nwchem/" rel="nofollow noreferrer">NWChem repository</a>).
Using the example at <a href="https://docs.microsoft.com/quantum/libraries/chemistry/samples/end-to-end" rel="nofollow noreferrer">https://docs.microsoft.com/quantum/libraries/chemistry/samples/end-to-end</a>:</p>

<pre><code>set tce:print_integrals T
set tce:qorb 18
set tce:qela  9
set tce:qelb  9
</code></pre>

<p>Adding those instructions to your input deck should enable outputting Broombridge. For more details, see Listing 7 of <a href="https://arxiv.org/pdf/1904.01131v1.pdf" rel="nofollow noreferrer">arXiv:1904.01131</a>.</p>
What is the minimum required file to generate a .yaml from a .nw in newchem?
<p>I am using nwchem (with powershell as described in <a href="https://docs.microsoft.com/en-us/quantum/libraries/chemistry/installation" rel="nofollow noreferrer">https://docs.microsoft.com/en-us/quantum/libraries/chemistry/installation</a>) to generate .yamls so that I can do resource estimation using q#.</p>

<p>I successfully converted a provided example .nw file into a yaml with this method, and I've included the .nw below</p>

<pre><code>start n2_0_75Re_sto3g

echo

geometry units bohr
symmetry c1
  n 0 0   -0.7755
  n 0 0    0.7755
end

basis 
 * library sto-3g
end

scf
thresh 1.0e-10
tol2e 1.0e-10
singlet
rhf
end

tce
2eorb
2emet 13
tilesize 1
ccsd
thresh 1.0e-6
nroots 1
end

set tce:print_integrals T
set tce:qorb 10
set tce:qela  7
set tce:qelb  7

task tce energy

mcscf
  active  10
  actelec 14
  multiplicity 1
end

task mcscf
</code></pre>

<p>I'd like to better understand how to make my own for a different molecule. Using the code provided in the  nwchem tutorial - <a href="https://github.com/nwchemgit/nwchem/wiki/Getting-Started#simple-input-file----scf-geometry-optimization" rel="nofollow noreferrer">https://github.com/nwchemgit/nwchem/wiki/Getting-Started#simple-input-file----scf-geometry-optimization</a> - where they provide the supposed minimal information to run something on nwchem:</p>

<pre><code>title "Nitrogen cc-pvdz SCF geometry optimization"
 geometry  
   n 0 0 0
   n 0 0 1.08
 end
 basis
   n library cc-pvdz
 end
 task scf optimize
</code></pre>

<p>This seems to run through nwchem successfully but errors before generating the yaml:</p>

<pre><code>File "/opt/nwchem/contrib/quasar/export_chem_library_yaml.py", line 298, in &lt;module&gt;
    main()
  File "/opt/nwchem/contrib/quasar/export_chem_library_yaml.py", line 291, in main
    emitter_yaml_func()
  File "/opt/nwchem/contrib/quasar/export_chem_library_yaml.py", line 283, in emitter_yaml_func
    data = extract_fields()
  File "/opt/nwchem/contrib/quasar/export_chem_library_yaml.py", line 142, in extract_fields
    if geometry is None:
</code></pre>

<p>I want to use <a href="http://www.cheminfo.org/Chemistry/Cheminformatics/FormatConverter/index.html" rel="nofollow noreferrer">http://www.cheminfo.org/Chemistry/Cheminformatics/FormatConverter/index.html</a> to generate the geometry coordinates of a molecule, and have a bare bones .nw file which I can insert the geometry into. After playing around I often run into errors like the one above, which seems specific to the final stage of converting the output into a yaml.</p>

<p>Any help would be appreciated!</p>