[molpro-user] Estimation of the DKH-SR correction for cesium atom

[Kirk Peterson]

Dear Florent,

Actually I don't think this is possible. Without a comparable DK set for Cs, I think the best you can do is use the MVD approach and assume you don't over count the scalar rel on Cs. 

Kirk

Sent from my iPhone

On Nov 24, 2011, at 3:16 AM, flouis <florent.louis at univ-lille1.fr> wrote:

> Dear all,
>  
> I am trying to estimate the DKH-SR correction for a series of Cs-containing species such as for example CsOH. I used the cc-pVTZ-DK basis sets for H and O atoms while I used the ECP and basis sets ECP46MDF from Stuttgart’s group for the Cesium atom. The calculation stops with the following message “ECP option not compatible with Douglas-Kroll! To override use the EXPERT keyword”. I would be grateful if someone has any hint or advice how to solve this issue. Below the output file I used with Molpro 2010.1
>  
> Sincerely,
>  
> Florent Louis
>  
> ***,CsOH CCSD(T)/cc-pVTZ-DK//MP2/cc-pVTZ
>  
>  basis={
>  ECP,Cs,ECP46MDF
>  Cs=ECP46MDF
>  O=VTZ-DK;
>  H=VTZ-DK;
>  }
>  
>  gthresh,energy=1.d-8
>  spin=0
>  geomtyp=xyz
>  symmetry,nosym
>  angstrom
>  geometry={
>     3
>  CsOH
>  Cs         0.0000000000        0.0000000000       0.0142654979
>  O          0.0000000000        0.0000000000       2.3874237466
>  H          0.0000000000        0.0000000000       3.3483107554
>  }
>  
>  set,DKROLL=1
>  hf;accu,14
>  {uccsd(t)
>  core,1}
>  
>  put,molden,csoh_core1.molden;
>  punch,csoh_core1.pun
>  ---
>  
>  Variables initialized (660), CPU time= 0.01           sec
>  Commands  initialized (462), CPU time= 0.00 sec, 486 directives.
>  Default parameters read. Elapsed time=18.24 sec
>  
>  Checking input...
>  Passed
> 1
>  
>  
>                                          ***  PROGRAM SYSTEM MOLPRO  ***
>                          Copyright, University College Cardiff Consultants Limited, 2008
>  
>                                     Version 2010.1 linked 15 Sep 2011 12:01:52
>  
>  
>  **********************************************************************************************************************************
>  LABEL *   CsOH CCSD(T)/cc-pVTZ-DK//MP2/cc-pVTZ                                                    
>  
>  SETTING BASIS          =    USERDEF,CS=ECP46MDF,O=VTZ-DK,H=VTZ-DK
>  
>  THRESHOLDS:
>  
>  ZERO    =  1.00D-12  ONEINT  =  1.00D-12  TWOINT  =  1.00D-11  PREFAC  =  1.00D-14  LOCALI  =  1.00D-09  EORDER            =  1.00D-04
>  ENERGY  =  1.00D-08  ETEST   =  0.00D+00  EDENS   =  0.00D+00  THRDEDEF=  1.00D-06  GRADIENT=  1.00D-02  STEP    =  1.00D-03
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