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