7.12 Core Ionization Energies and Core-Excited States

7.12.2 Examples

Examples 7.3.7 and 7.3.7 illustrate the setup for XAS calculations using TDDFT with SRC functionals and CVS. Example 7.12.2 illustrates XES calculation using TDDFT+MOM. Examples 7.12.2 and 7.12.2 illustrate TP-DFT calculations.

Example 7.119  This example shows a calculation of the XES spectrum of water using TDDFT+MOM and a short-range corrected functional.

$molecule
0 1
O 0.0000 0.0000 0.1168
H 0.0000 0.7629 -0.4672
H 0.0000 -0.7629 -0.4672
$end

$rem
jobtype      sp
method       wB97X
basis        cc-pvdz
$end

@@@

$molecule
+1 2
O 0.0000 0.0000 0.1168
H 0.0000 0.7629 -0.4672
H 0.0000 -0.7629 -0.4672
$end

$rem
jobtype      sp
method       wB97X
basis        cc-pvdz
scf_guess    read
mom_start    1
cis_n_roots  5
cis_triplets false
$end

$occupied
1:5
2:5
$end

Example 7.120  This example shows a calculation of the XES spectrum of water using Koopmans’ theorem within KS-DFT and a short-range corrected functional.

$molecule
0 1
C         0.0000000000    0.0000000000    0.5121520001
O         0.0000000000    0.0000000000   -0.6942567610
H         0.9377642813    0.0000000000    1.1074358558
H        -0.9377642813    0.0000000000    1.1074358558
$end

$rem
method          src1r1
basis           6-311G**
ncore_xes       2
nval_xes        4
gen_scfman      false
$end

Example 7.121  This example shows a calculation using TP-DFT.

$molecule
0 1
    O     0.000000      0.000000      -0.1239093563
    H    0.0000000000    1.4299372840  0.9832657567
    H    0.0000000000   -1.4299372840  0.9832657567
$end

$rem
method b3lyp
basis aug-cc-pCVQZ
input_bohr true
$end

@@@

$molecule
read
$end

$rem
method b3lyp
basis aug-cc-pCVQZ
input_bohr true
unrestricted true
tpdft_atom 1
tpdft_frac 50
tpdft_lumo 0
$end

Example 7.122  This example shows a calculation using TP-DFT.

$molecule
0 1
    O     0.000000      0.000000      -0.1239093563
    H    0.0000000000    1.4299372840  0.9832657567
    H    0.0000000000   -1.4299372840  0.9832657567
$end

$rem
method b3lyp
basis aug-cc-pCVQZ
input_bohr true
$end

@@@

$molecule
read
$end

$rem
method b3lyp
basis aug-cc-pCVQZ
input_bohr true
unrestricted true
tpdft_atom 1
tpdft_frac 50
$end