[molpro-user] TDDFT Cannot find basis set data

[Andreas Hesselmann]

Dear Enrico,

the TDDFT program requires it that the auxiliary
basis set is specified in the basis={} block.
See testjob examples (tddft_excit.test,...).

Wishes,
Andreas



Am Fri, 18 Jan 2013 11:38:45 +0100
schrieb Enrico Bodo <enrico.bodo.72 at gmail.com>:

> Dear all,
> 
> I cannot figure out how to run a TDDFT calculation. I correctly set
> up a density fitting auxiliary basis set and run a df-ks calculation
> that runs fine. The df-tddft step instead fails because it does not
> seem to find the basis set. 
> 
> Thank you for any advice. I have a binary installation of molpro so I
> do not have access to the test jobs although I know that a tddft test
> run exists. 
> 
> 
> this is my test input:
> 
> *** Test
> file,2,test.wfu
> memory,10,M
> gprint,basis
> gprint,orbital
> 
> basis={
> default=svp
> }
> 
> geometry={
> Pt    -2.156643    -0.000274    -0.673152
> Cl    -2.838705    -1.686805    -2.146652
> Cl    -2.841403     1.684621    -2.147235
> }
> 
> df-ks,df_basis=svp/jkfit,b-lyp;
> df-tddft,nexcit=10,orb=2100.2,auxbas=jkfit;
> 
> ---
> 
> 
>  PROGRAM * DF-TDDFT     (density-fitting time-dependent density
> functional theory) Authors: A. Hesselmann, 2012
> 
>  Factor nonlocal X:        0.00000000
>  Factor local    XC:       1.00000000
>  
>  Number of occupied orbitals   =      23
>  Number of virtual orbitals    =      31
>  Number of occ-virt elements   =     713
>  
>  Looking for basis set JKFIT                   
>  The list of defined basis sets is ORBITAL                 
>  ? Error
>  ? Cannot find basis set data
>  ? The problem occurs in index_basis_set
> 
> 
> 
> 



-- 
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Andreas Hesselmann
Lehrstuhl für Physikalische und Theoretische Chemie
Universität Erlangen
Egerlandstraße 3
91058 Erlangen / Germany
Phone:  +49 9131/85-25021
E-Mail: andreas.hesselmann at chemie.uni-erlangen.de
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