Hello,
I am a beginner to MRCC and currently using MOLPRO interface to run CCSDT(Q) from a UHF reference orbital.
Here is a snippet of example code (starting with other saved orbitals):{rhf,nitord=1,maxit=0 start,3202.2 wf,5,8,3 occ,1,1,1,0,1,0,0,0 closed,1,0,0,0,0,0,0,0 orbital,4202.2} scf(i)=energy {uhfmaxit,0start,4202.2wf,5,8,3occ,1,1,1,0,1,0,0,0closed,1,0,0,0,0,0,0,0}scf-uhf(i)=energy_CC_NORM_MAX=2.0
{mrcc,method=CCSDT(Q)orbital,ignore_error=1 !Ignore the fact that UHF WF is not converged
maxit,100core}
posthf(i)=energy
Is there an option to obtain T1 and D1 diagnostics in the output? My current output contains the number or excitations per spin case and final energies.
Really appreciate your help.
Thank you!
