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