Example 7.31 This example shows two jobs which request variants of time-dependent density functional theory calculations. The first job, using the default value of RPA = FALSE, performs TDDFT in the Tamm-Dancoff approximation (TDA). The second job, with RPA = TRUE performs a both TDA and full TDDFT calculations.
$comment methyl peroxy radical TDDFT/TDA and full TDDFT with 6-31+G* $end $molecule 0 2 C 1.00412 -0.18045 0.00000 O -0.24600 0.59615 0.00000 O -1.31237 -0.23026 0.00000 H 1.81077 0.56720 0.00000 H 1.03665 -0.80545 -0.90480 H 1.03665 -0.80545 0.90480 $end $rem EXCHANGE b CORRELATION lyp CIS_N_ROOTS 5 BASIS 6-31+G* SCF_CONVERGENCE 7 $end @@@ $molecule read $end $rem EXCHANGE b CORRELATION lyp CIS_N_ROOTS 5 CIS_MAX_CYCLES 40 RPA true BASIS 6-31+G* SCF_CONVERGENCE 7 $end
Example 7.32 This example shows a calculation of the excited states of a formamide-water complex within a reduced excitation space of the orbitals located on formamide.
$comment formamide-water TDDFT/TDA in reduced excitation space $end $molecule 0 1 H 1.13 0.49 -0.75 C 0.31 0.50 -0.03 N -0.28 -0.71 0.08 H -1.09 -0.75 0.67 H 0.23 -1.62 -0.22 O -0.21 1.51 0.47 O -2.69 1.94 -0.59 H -2.59 2.08 -1.53 H -1.83 1.63 -0.30 $end $rem EXCHANGE b3lyp CIS_N_ROOTS 10 BASIS 6-31++G** TRNSS TRUE TRTYPE 1 CUTOCC 60 CUTVIR 40 CISTR_PRINT TRUE N_SOL 6 $end $solute 1 2 3 4 5 6 $end