nwchemgit / nwchem

NWChem: Open Source High-Performance Computational Chemistry
http://nwchemgit.github.io
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property ; all ; end should not include invalid options #1017

Open jeffhammond opened 2 months ago

jeffhammond commented 2 months ago

When I use property; all; end when doing RHF SCF, NWChem tries to compute a property that is not valid. It would be good for the property input parser to exclude invalid options.

I also note that the error message is wrong. It should say UHF instead of ODFT when the property module is invoked for SCF rather than DFT.

An input file to reproduce is below.

      Indirect spin-spin coupling not calculated for RHF
      wave functions: needs UHF wave function
 ------------------------------------------------------------------------
  use ODFT input keyword                    0
 ------------------------------------------------------------------------
echo

start w2_scf_cc-pvdz_property

permanent_dir /tmp
scratch_dir /tmp

geometry units angstrom
  O      -0.000545       1.517541       0.000000
  H       0.094538       0.553640       0.000000
  H       0.901237       1.847958       0.000000
  O      -0.000545      -1.389760       0.000000
  H      -0.493527      -1.711924       0.761014
  H      -0.493527      -1.711924      -0.761014
end

basis "ao basis" spherical noprint
  * library cc-pvdz
end

property
  all
end

scf
  singlet
  rhf
end

task scf property