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

[Kirk Peterson]

You’re right, for some reason we don’t have a default exchange fitting set defined for He. There also need to be some definitions for the RI set for Br.

basis={
default,avdz

set,jk
default,avdz/jkfit
He=qzvpp/jkfit

set,ri
default,avdz/optri
Cl=avdz+d/optri
Br=avdz/mp2fit

}

{hf,maxit=500}
ccsd(t)-f12a,df_basis_exch=jk,ri_basis=ri



> On Apr 30, 2016, at 6:40 PM, lsong <lsong at yangtzeu.edu.cn> wrote:
> 
> 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 <mailto:kipeters at wsu.edu>
> Date: 2016-05-01 08:36
> To: lsong <mailto:lsong at yangtzeu.edu.cn>
> CC: molpro-user molpro-user <mailto:molpro-user at molpro.net>
> 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 <mailto: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
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net <mailto:Molpro-user at molpro.net>
>> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.molpro.net_mailman_listinfo_molpro-2Duser&d=CwICAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=1clI-d5XKR-qFI3fWHN_zMA0lTGGb8XIIqohTz5pPLI&s=r2kVYdCZlwdDtttCVdR3PJt1ZdW6uYsIyJeOYO_Br3s&e= <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.molpro.net_mailman_listinfo_molpro-2Duser&d=CwICAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=1clI-d5XKR-qFI3fWHN_zMA0lTGGb8XIIqohTz5pPLI&s=r2kVYdCZlwdDtttCVdR3PJt1ZdW6uYsIyJeOYO_Br3s&e=>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20160430/5203d4b8/attachment-0001.html>