[molpro-user] Reproducing Turbomole RI-CC2 results

[Scott McKechnie]

Dear Daniel,

Thanks again, the calculation worked this time.

Best wishes,

Scott

On 17 December 2014 at 13:14, Daniel Kats <dnkats at gmail.com> wrote:
>
> 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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>
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