[molpro-user] Reproducing Turbomole RI-CC2 results

[Daniel Kats]

Dear Scott

You have to explicitly tell the program to use your mp2fit and jkfit basis
sets, otherwise it tries to use fitting basis sets with the same name as
the main basis set (sv(p) in your case).
http://www.molpro.net/info/2012.1/doc/manual/node133.html

It should work if you change last four lines of your input to
df-hf,DF_BASIS=jkfit
{lt-df-lcc2
dfit,DF_BASIS=mp2fit,basis_exch=jkfit
eom,-4.1
}

Best wishes

Daniel

On Mon, Dec 15, 2014 at 1:30 PM, Scott McKechnie <mckechnj at tcd.ie> wrote:

> 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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>



-- 
Daniel Kats
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
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