[molpro-user] CCSD(T)-F12/AVDZ calculation for He

[lsong]

Dear Kirk,
Here is my input (Version 2015.1, 64 bit mpp):
-----------------------
geometry={angstrom;                                                             
X                                                                               
X      1     1.0                                                                
X      1     1.4     2    90.0                                                  
X      3     1.0     1    90.0     2        0.0                                     
Br     3     0.6565      4        90.0     1    135.0000                                       
Cl     3     1.4795      4        90.0     5    180.0                                   
He     1    1.4    2     90.0     3        180.0  }                                
basis=avdz
{hf,maxit=500}                                                                  
ccsd(t)-f12a 
etot=energy                                                                     
show etot              
-----------------------
Output:
Unable to assign basis for exchange fitting.Please specify DF_BASIS_EXCH
? Error
? Unknown df_basis_exch
? The problem occurs in f12_default_bases
-----------------------


S. Li




From: Kirk Peterson
Date: 2016-05-01 08:36
To: lsong
CC: molpro-user molpro-user
Subject: Re: [molpro-user] CCSD(T)-F12/AVDZ calculation for He


Can you post you actual input file or at least the geometry and basis set blocks?   What version of Molpro are you using?


thanks,


-Kirk


On Apr 30, 2016, at 6:02 AM, lsong <lsong at yangtzeu.edu.cn> wrote:


Dear Molpro Users,
I'v got a problem when i perform a CCSD(T)-F12 calculation with AVDZ or VDZ-F12 basis set for a triatom system containing a He atom.

Unable to assign basis for exchange fitting.Please specify DF_BASIS_EXCH
? Error
? Unknown df_basis_exch
? The problem occurs in f12_default_bases 

If is there a way to perform CCSD(T)-F12 calculation for He atom ? Thanks in advance.

S. Li
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