[molpro-user] density fitting basis

[Attila Bende]

Dear Molpro Users

How I could use density fitting calculation with def-qzvpp-jkfit basis set?

My input is:
_______________________________
geometry={
10 ! number of atoms
GeomXYZ
 C         -2.0708090789       -0.2808046733        0.4823965078
 I         -1.3820788808        1.3188443615        0.1543886761
 I         -1.8221444839       -1.4017958184       -0.8715191334
 H         -1.5695486207       -0.6904205901        1.3513065899
 H         -3.1377758438       -0.1682555172        0.6337051239
 C          1.7942695738       -0.3984283534       -0.1259577616
 I          2.5469674883        1.1913640272        0.0732761244
 I          1.3244537927       -1.1157162422        1.4302480210
 H          0.8982040541       -0.2804735195       -0.7236436200
 H          2.5143739992       -1.0605586747       -0.5919965281
}
basis={
C=aug-cc-pvtz
H=aug-cc-pvtz
I=aug-cc-pvtz-pp
}
df-hf,df_basis=def2-qzvpp-jkfit
___________________________________

but I got the following error message:

Cannot find default basis DEF2-QZVPP for atom C
 Type=FIT
 Context=JFIT JKFIT

 Please specify a default basis or define basis sets for all atoms!

Many thanks
Attila

-- 
Dr. Bende Attila (PhD)
Senior Researcher II

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National Institute of R&D of Isotopic and Molecular Technology
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e-mail: bende at itim-cj.ro, attlbende at yahoo.co.uk
Web: http://www.itim-cj.ro/~bende/index.html
         http://www.researcherid.com/rid/A-6539-2008
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