MOLPRO

30 LOCAL METHODS FOR EXCITED STATES 227
The densities saved with DENSAVE can be written into a cube file. Corresponding commands
in CUBE module 34.7 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.
30.5 Examples
Example 1:
***,The five lowest singlet excited states of water molecule
memory,64,m
gdirect
symmetry,nosym;orient,noorient
geometry={
o ,, 0.000, 0.000, 0.119
h1,, 1.423, 0.000, -0.947
h2,, -1.423, 0.000, -0.947 }
basis={
default,vdz
set,mp2fit
default,vdz/mp2fit
set,jkfit
default,vdz/jkfit }
hf
{lt-df-lcc2
!ground state CC2
eom,-6.1
!five lowest states
eomprint,popul=-1,loceom=-1 } !minimize the output
The excitation energies (in eV) stand after the calculation in array OMEGAF S for singlet states
and in OMEGAF T for triplet states.
Example 2:
***,The five lowest triplet excited states and properties
memory,64,m
gdirect
symmetry,nosym;orient,noorient
geometry={
o ,, 0.000, 0.000, 0.119
h1,, 1.423, 0.000, -0.947
h2,, -1.423, 0.000, -0.947 }
basis={
default,vdz
set,mp2fit
default,vdz/mp2fit
set,jkfit