[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
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