Printing Hamiltonian matrix in NWChem

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Mohammad Shakiba

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Mar 11, 2024, 6:07:50 PMMar 11
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Dear NWChem developers,

Hi, I wanted to print the Hamiltonian matrix for a MCSCF calculations but I couldn't find a keyword for that (I've checked `properties` but didn't find anything). Is it possible to print a readable Hamiltonian in NWChem?
Here is an input I picked from test folders:

```
h4_sto6g_0.000


geometry units angstrom
symmetry c1
H   -1.000  0.000  0.000
H    1.000  0.000  0.000
H   -1.000  2.000  0.000
H    1.000  2.000  0.000
end

basis
 * library sto-6g
end

scf
thresh 1.0e-8
tol2e 1.0e-9
singlet
rhf
maxiter 200
end

tce
ccsd
2eorb
2emet 13
tilesize 1
thresh 1.0d-8
end

echo
set tce:print_integrals T
set tce:qorb  4
set tce:qela  2
set tce:qelb  2

task tce energy

mcscf
  active  4
  actelec 4
  multiplicity 1
end

task mcscf
```

Thank you in advance.

Edoardo Aprà

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Mar 12, 2024, 6:24:14 PMMar 12
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By adding
 print graddebug fcore
in the mcscf input field, you will get some matrices in the output, but I am not 100% sure this is what you are looking for.
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