[molpro-user] TDDFT Cannot find basis set data

[Enrico Bodo]

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




-- 
Enrico Bodo  -  Assistant Professor in Theoretical Chemistry 
"La Sapienza" University of Rome
Department of Chemistry