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cc4s
test-resources
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16e8ca80
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16e8ca80
authored
3 years ago
by
Alejandro Gallo
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Add small table
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h2o/dz/README.org
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h2o/dz/README.org
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16e8ca80
| Name | Value |
|--------------+--------------|
| scf | Hartree-Fock |
| scf-orbitals | restricted |
| occupied | 4 |
| virtual | 36 |
| basis | aug-cc-pvdz |
* Water molecule in DZ basis
This system contains a water molecule calculated with the code
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@@ -15,6 +23,7 @@ are
- =./EigenEnergies.dat=
** NWCHEM input
:PROPERTIES:
:CUSTOM_ID: nwchem-input
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