Comments (10)
the method half of this is done
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The B3LYP one should be straightforward. The Method.get_orca()
will basically just have to be changed to return a dictionary like what we do with xtb, and Theory.get_orca_X()
will need to be changed accordingly.
For the basis set, maybe it would be better/more general to just make an option for pure vs Cartesian (possibly for individual shells). Of course, we would throw an error if you request Cartesian for ORCA and things like that.
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Thanks Tony.
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I've added angular_momentum_type
to BasisSet
. It should be either "pure" or "cartesian" to invoke the relevant keywords. The default is to not specify anything. There is no option for this on the makeInput cls at the moment.
I don't think it's worth doing pure/cartesian by angular momentum type, which I suggested. Q-Chem and Gaussian allow it, but it seems pretty niche to want something like pure G shells but Cartesian everywhere D, F, and H. At that point, the users might want to learn how to set those things themselves.
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I see the updates to the basis.py to specify the angular momentum type, but it is not working as I expected. I'm not I'm not seeing 5D 7F in the route card when I use the following code. (I'm also not seeing the warning when I try to use "cartesian" in ORCA.
fun = Method("m062x")
basis_set = BasisSet(Basis("6-311+G**"), angular_momentum_type="pure")
int_grid = IntegrationGrid("UltraFine")
disp = EmpiricalDispersion(None)
solvent = ImplicitSolvent("SMD", "water")
charge = -2
multiplicity = 1
processors=16
memory=16
jobs = SinglePointJob()
m062x_6311plusgdp = Theory(
method=fun,
basis=basis_set,
grid=int_grid,
empirical_dispersion=None,
job_type=jobs,
charge=charge,
multiplicity=multiplicity,
processors=processors,
memory=memory,
solvent=solvent
)
geom.write(
outfile=f"{name}.com",
theory=m062x_6311plusgdp,
)
The resulting route card is #n m062x/6-311+G** SP Integral=(grid=UltraFine) scrf=(SMD,solvent=water)
from aarontools.py.
This is a bug. When you create a Theory
, it will create a copy of the BasisSet
. When that happens, the angular_momentum_type
reverts to the default (do not specify). Currently, you need to do
theory = Theory(
stuff
)
theory.basis.angular_momentum_type = "cartesian"
To get the warning after this bug is patched, you will to include return_warnings=True
ingeom.write
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this should be fixed now
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Thank you! Everything is working as expected now.
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For what it is worth, I would prefer to have warnings on as the default. The warnings are a really nice feature and I didn't realize they were available based on the documentation alone.
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Related Issues (18)
- parsing ORCA double hybrid with RI HOT 2
- all_geom HOT 4
- thermochem error for T = 0K HOT 3
- write orca SMD HOT 2
- int grids ORCA 5 HOT 2
- problem parsing HOT 2
- B2PLYP-D3 = B2PLYPD3 HOT 2
- basis/ecp HOT 1
- A bug in the AaronTools.geometry.Geometry.map_ligand() function HOT 3
- I failed map ligands in a purely organic system. HOT 4
- Small bug in SubmitProcess HOT 1
- Hashing and comparison HOT 6
- file calculated_bond_lengths.json missing after installation via pip HOT 1
- Loading Gaussian16 Scan HOT 3
- Radii for lanthanides/actinides HOT 2
- substitute using IUPAC/SMILES is buggy HOT 1
- Allow use of BSE python module HOT 1
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