Examples 7.3.7 and 7.3.7 illustrate the setup for XAS calculations using TDDFT with SRC functionals and CVS. Example 7.11.2 illustrates XES calculation using TDDFT+MOM. Examples 7.11.2 and 7.11.2 illustrate TP-DFT calculations.
Example 7.112 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 7.113 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 7.114 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 7.115 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