[molpro-user] density fitting basis

[Grant Hill]

Dear Attila,

Within your basis block you can add a different "set", e.g.:

basis={
C=aug-cc-pvtz
H=aug-cc-pvtz
I=aug-cc-pvtz-pp

set,dfjk
default,def2-qzvpp/jkfit
}

df-hf,df_basis=dfjk

Note, I haven't tested this specific example to ensure the basis set definitions are correct etc.

HTH,

Grant



On 24 Mar 2010, at 07:13, Attila Bende wrote:

> 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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> Phone:+40-264-584037, ext. 216, Fax: +40-264-420042
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>         http://www.researcherid.com/rid/A-6539-2008
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