GAMESS Input Deck (gas phase / scftype / multiplicity)

Bugs item #1720467, was opened at 2007-05-16 22:24
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Category: Commands / Extensions
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Donald Ephraim Curtis (dcurtis3)
Assigned to: Donald Ephraim Curtis (dcurtis3)
Summary: GAMESS Input Deck (gas phase / scftype / multiplicity)

Initial Comment:
Right now there is no gas phase option. Only water, but the corresponding
keywords are not it the input file.

When I build C-C-N and add hydrogens, I get CH3-CH2-NH3. That’s fine, but
when I open the GAMESS input, the input says scftyp=rohf, mult=2 (i.e.
doublet); while the menu says singlet. Assuming the charge is neutral, the
input is actually correct. Another option is cation, singlet, but when I
try this the ROHF does not go away as it should.

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