Energy calculation at MRCI-F12 level of theory

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md alamgir

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Nov 23, 2022, 6:26:53 AM11/23/22
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Dear experts,
   I want to calculate single point energy at MRCI-F12 level of theory. I have written input file for this. But in output it is showing an error. Any kind of suggestion will be appreciated.

The input file:

geometry={-------
------------------------}

basis,vtz-f12
 {rhf;wf,symmetry=1,spin=0}


 {multi;
 occ,29,9;closed,25,2;
 wf,symmetry=1,spin=0;state,3;
 wf,symmetry=2,spin=0;state,1;
 natorb,ci,cprint}
   
 {mrci-F12; occ,29,9;core,25,2;
 wf,symmetry=1,spin=0;state,3}
   
 {mrci-F12; occ,29,9;core,25,2;
 wf,symmetry=2,spin=0;state,1}

The output:
---------------------------------------------------

 Using DEFAULT tuning parameter for mpplat   :    1000
 Using DEFAULT tuning parameter for mppspeed :      20
 Checking input...

 Unknown directive MRCI-F12 for command MULTI

 Unknown directive CORE for command MULTI

 Unknown directive MRCI-F12 for command MULTI

 Unknown directive CORE for command MULTI

    4 input errors found

 ? Error
 ? Input errors!
 ? The problem occurs in check_input

 ERROR EXIT
 CURRENT STACK:      MAIN

   Thank you
    alamgir
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