34.4 Print options

Setting GPRINT,CIVECTOR=1 prints the ten largest canonical contributions from singles vectors in each iteration.

For EOMPRINT card:

LOCEOM
$\geq 0$: print eom domain informations
POPUL
$\leq 0$: dont print population analysis

The densities saved with DENSAVE can be written into a cube file. Corresponding commands in CUBE module 38.7 are

DENSITY,rec.ifil,cc2
Creates a cube file from the ground state density saved on record rec.ifil.
DENSITY,rec.ifil,full,state=st.1
Creates a cube file from the excited state density of state st.1.
DENSITY,rec.ifil,diff,state=st.1
Creates a cube file from the difference density (full - cc2) for state st.1.



molpro@molpro.net 2018-10-21