[molpro-user] Reproducing Turbomole RI-CC2 results

[Scott McKechnie]

Dear all,

I am trying to reproduce Turbomole RI-CC2/SV(P) excitation energies for
large molecules in Molpro. First of all, do you expect to get very similar
results in Molpro? I am using H2O as a test case but I'm having difficulty
getting the sv(p) basis set to work. I tried adapting the following lt-df-lcc2
example from the online pages (30.5 Example). My input file is:

memory,50,m
gdirect
angstrom
symmetry, nosym
geomtyp=xyz
geometry={
3
h2o
O                 -0.09259259    0.04629630    0.00000000
H                  0.86740741    0.04629630    0.00000000
H                 -0.41304717    0.95123213    0.00000000
}
basis={
default,sv(p)
set,mp2fit
default,def2-svp/mp2fit
set,jkfit
default,def2-svp/jkfit }
df-hf
{lt-df-lcc2
eom,-4.1
}

The error I get is:

Cannot find default basis SV for atom O
Type=FIT
Context=JFIT JKFIT
Please specify a default basis or define basis sets for all atoms!

Best wishes,

Scott
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