Hi everyone,
I am trying to compute the wavefunction overlap matrix between the first 5 excited states for two different structures of the water molecule. The matrix that I got is the following:
[[ 1.00e+00 -2.49e-16 1.88e-16 -1.56e-17 1.75e-18]
[-6.55e-16 1.00e+00 2.70e-16 7.13e-16 -3.35e-16]
[ 2.28e-16 3.12e-16 1.00e+00 1.13e-16 -3.75e-17]
[ 3.91e-16 -1.22e-15 5.28e-16 1.00e+00 -1.90e-16]
[-2.25e-16 4.64e-16 3.24e-16 1.13e-15 1.00e+00]]
I am not sure if the matrix is right since the diagonal is 1 in all the entrances despite the fact I am computing for two different structures. I am attaching the rem section and the structures below. Is there any missing keyword in my rem section? Also, is it possible to compute the wavefunction overlap matrix with the SF-TDDFT method?
Thanks in advance for your help!!
Xavier
$molecule
0 1
O -1.9009444 2.1450345 0.0000000
H -0.9309444 2.1450345 0.0000000
H -2.2242742 1.4746000 0.6219931
$end
$rem
EXCHANGE b3lyp
CIS_N_ROOTS 5
CIS_SINGLETS TRUE
CIS_TRIPLETS FALSE
BASIS sto-3g
SCF_CONVERGENCE 7
SCF_GUESS core
MAX_SCF_CYCLES 100
wf_overlap_minsurf 1
wf_overlap_nsurf 5
qmmm_ext_gifs 1
dump_wf_overlap 1
$end
@@@
$molecule
0 1
O 0.0000000 0.0184041 -0.0000000
H -0.0000000 -0.5383518 0.7830365
H -0.1389684 -1.1036002 -0.1688182
$end
$rem
EXCHANGE b3lyp
CIS_N_ROOTS 5
CIS_SINGLETS TRUE
CIS_TRIPLETS FALSE
BASIS sto-3g
SCF_CONVERGENCE 7
SCF_GUESS core
MAX_SCF_CYCLES 200
wf_overlap_minsurf 1
wf_overlap_nsurf 5
qmmm_ext_gifs 1
dump_wf_overlap 2
$end