[molpro-user] Cannot find default basis AVTZ for atom He for CCSD(T)-F12 calculation

zhenglimin zhenglimin at wipm.ac.cn
Thu Jun 6 09:46:54 BST 2013


Dear molpro users,

I am trying to perform CCSD(T)-F12 calculation for He atom with avtz basis set. However, there is an error in out file. The error is as follows:

"Cannot find default basis AVTZ for atom He
 Type=FIT
 Context=JKFIT
 Please specify a default basis or define basis sets for all atoms!"
 -----
 
My input file is as follows:

*** He
                                                                                
memory,300,m

symmetry,nosym
angstrom
geometry={
He
 }

basis=avtz

hf
ccsd(t)-f12a,df_basis=avtz/mp2fit,df_basis_exch=avtz/jkfit,ri_basis=avtz/jkfit
etot=energy
-----
Question: 
  What should i do to avoid this error?

Advance thanks for your help!

Best wishes!

-limin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20130606/81c4ce31/attachment.html>


More information about the Molpro-user mailing list