29.4.1 PES for lowest excited states for hydrogen fluride

This example shows how to calculate potential energy surfaces for several excited states using restart from a previous calculation.

Input: hf_eom_pes.com

Output: hf_eom_pes.out

This calculation produces the following table:

 EOM-CCSD excitation energies for hydrogen fluoride (in hartree), basis AVDZ

   R(ANG)        EGRST     E_EXC(2.1)  E_EXC(1.2)  E_EXC(1.4)
     0.80   -100.23687380     0.56664     0.41204     0.56934
     0.81   -100.24094256     0.56543     0.40952     0.56812
     0.82   -100.24451598     0.56422     0.40695     0.56690

etc.