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⇤ ← Revision 1 as of 2014-09-27 02:49:45
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This describe N-electron states from a (N-2)-electron reference. The only difference in input is to set '''imethod=4''', '''itda=1''', '''ipprpa=1'''. For example, the input for BH is {{{ $COMPASS Title bh Basis cc-pvqz Geometry B 0. 0. 0. H 0. 0. 1.232 End geometry skeleton group c(2v) $END $xuanyuan direct schwarz $end $scf RHF charge 2 spin 1 THRESHCONV 1.d-10 1.d-8 guess hcore $end $tddft imethod 4 isf 1 idiag 1 itda 1 pprpa 0 iexit 10 $end }}} The gradients of single states, and the transition dipole moments and NAC between two states can be computed similar to those for TD-DFT using the '''resp''' module. |
Alternative of TD-DFT: particle-particle TDA (pp-TDA) based properties
This describe N-electron states from a (N-2)-electron reference. The only difference in input is to set imethod=4, itda=1, ipprpa=1. For example, the input for BH is
$COMPASS Title bh Basis cc-pvqz Geometry B 0. 0. 0. H 0. 0. 1.232 End geometry skeleton group c(2v) $END $xuanyuan direct schwarz $end $scf RHF charge 2 spin 1 THRESHCONV 1.d-10 1.d-8 guess hcore $end $tddft imethod 4 isf 1 idiag 1 itda 1 pprpa 0 iexit 10 $end
The gradients of single states, and the transition dipole moments and NAC between two states can be computed similar to those for TD-DFT using the resp module.