***,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
default,vdz/jkfit }
hf
{lt-df-lcc2 !ground state CC2
!five lowest triplet states, dipole moments for four lowest, density saved:
eom,-6.1,triplet=1,singlet=0,propes=-5.1,densave=5000.2
eomprint,popul=-1,loceom=-1 } !minimize the output
!ground state density, file h2o0_density.cube:
{cube,h2o0,,80,80,80
density,5000.2,cc2 }
!difference excited state density, file h2o1_density.cube:
{cube,h2o1,,80,80,80
density,5000.2,diff,state=2.1 }