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